tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane

C44H68BF2N9O8 — CID 165118106

IUPACtert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane
SMILESCC.CC(C)(C)OC(=O)/N=C/NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N/C(=B\OC#N)N1CCN(c2cc(F)c(C=O)c(F)c2)CC1.CNc1ccc(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C18H21BF2N4O4.C13H21N3.C11H20N2O4.C2H6/c1-18(2,3)29-17(27)23-16(19-28-11-22)25-6-4-24(5-7-25)12-8-14(20)13(10-26)15(21)9-12;1-11-10-12(14-2)4-5-13(11)16-8-6-15(3)7-9-16;1-10(2,3)16-8(14)12-7-13-9(15)17-11(4,5)6;1-2/h8-10H,4-7H2,1-3H3,(H,23,27);4-5,10,14H,6-9H2,1-3H3;7H,1-6H3,(H,12,13,14,15);1-2H3
InChIKeyXLHAOQKXYICAPW-UHFFFAOYSA-N
MW899.89 g/mol
LogP6.92
Rot. Bonds8

About tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane

tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane (PubChem CID 165118106) has the molecular formula C44H68BF2N9O8 and a molecular weight of 899.89 g/mol. Its IUPAC name is tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane.

Molecular Properties

Compound Nametert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane
PubChem CID165118106
Molecular FormulaC44H68BF2N9O8
Molecular Weight899.89 g/mol
Exact Mass899.53
IUPAC Nametert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane
SMILESCC.CC(C)(C)OC(=O)/N=C/NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N/C(=B\OC#N)N1CCN(c2cc(F)c(C=O)c(F)c2)CC1.CNc1ccc(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C18H21BF2N4O4.C13H21N3.C11H20N2O4.C2H6/c1-18(2,3)29-17(27)23-16(19-28-11-22)25-6-4-24(5-7-25)12-8-14(20)13(10-26)15(21)9-12;1-11-10-12(14-2)4-5-13(11)16-8-6-15(3)7-9-16;1-10(2,3)16-8(14)12-7-13-9(15)17-11(4,5)6;1-2/h8-10H,4-7H2,1-3H3,(H,23,27);4-5,10,14H,6-9H2,1-3H3;7H,1-6H3,(H,12,13,14,15);1-2H3
InChIKeyXLHAOQKXYICAPW-UHFFFAOYSA-N
XLogP6.92
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.89
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane with MolForge

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Related Compounds

tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate
CID 165118847
tert-butyl N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-2,5-difluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 165117992
tert-butyl N-[1-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 86883181
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
tert-butyl 4-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]piperazine-1-carboxylate
CID 168539256
tert-butyl N-(4-amino-3-methylphenyl)-N-[2-[1-[2-methyl-4-(methylamino)phenyl]piperidin-4-yl]ethyl]carbamate
CID 144968747
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727185
tert-butyl N-[cyanatoboranylidene-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfanylphenyl]carbamoyl]-4-[methyl(methylsulfanyl)amino]phenyl]methylamino]methyl]carbamate;ethane
CID 166075186
4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one
CID 123812796

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane?
The IUPAC name of tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane (CID 165118106) is tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane.
What is the SMILES notation for tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane?
The canonical SMILES for tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane is CC.CC(C)(C)OC(=O)/N=C/NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N/C(=B\OC#N)N1CCN(c2cc(F)c(C=O)c(F)c2)CC1.CNc1ccc(N2CCN(C)CC2)c(C)c1.
What is the InChIKey of tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane?
The InChIKey is XLHAOQKXYICAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BF2N4O4.C13H21N3.C11H20N2O4.C2H6/c1-18(2,3)29-17(27)23-16(19-28-11-22)25-6-4-24(5-7-25)12-8-14(20)13(10-26)15(21)9-12;1-11-10-12(14-2)4-5-13(11)16-8-6-15(3)7-9-16;1-10(2,3)16-8(14)12-7-13-9(15)17-11(4,5)6;1-2/h8-10H,4-7H2,1-3H3,(H,23,27);4-5,10,14H,6-9H2,1-3H3;7H,1-6H3,(H,12,13,14,15);1-2H3.
What are the key properties of tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane?
tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane has a molecular weight of 899.89 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyanatoboranylidene-[4-(3,5-difluoro-4-formylphenyl)piperazin-1-yl]methyl]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;N,3-dimethyl-4-(4-methylpiperazin-1-yl)aniline;ethane is sourced from PubChem (CID 165118106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).