tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate

C18H26BN5O3 — CID 165118847

IUPACtert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate
SMILESCc1cc(N)ccc1N1CCN(/C(=B/OC#N)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26BN5O3/c1-13-11-14(21)5-6-15(13)23-7-9-24(10-8-23)16(19-26-12-20)22-17(25)27-18(2,3)4/h5-6,11H,7-10,21H2,1-4H3,(H,22,25)
InChIKeyBXXXYXCAXUDXOO-UHFFFAOYSA-N
MW371.25 g/mol
LogP1.43
Rot. Bonds4

About tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate

tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate (PubChem CID 165118847) has the molecular formula C18H26BN5O3 and a molecular weight of 371.25 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate
PubChem CID165118847
Molecular FormulaC18H26BN5O3
Molecular Weight371.25 g/mol
Exact Mass371.21
IUPAC Nametert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate
SMILESCc1cc(N)ccc1N1CCN(/C(=B/OC#N)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26BN5O3/c1-13-11-14(21)5-6-15(13)23-7-9-24(10-8-23)16(19-26-12-20)22-17(25)27-18(2,3)4/h5-6,11H,7-10,21H2,1-4H3,(H,22,25)
InChIKeyBXXXYXCAXUDXOO-UHFFFAOYSA-N
XLogP1.43
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
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
1-[4-(4-amino-2-methylphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533841
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
1-(4-amino-2-methylphenyl)piperidine-4-carboxylic acid
CID 69043416
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023782
tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 139270530
tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
CID 166477048
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate (CID 165118847) is tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate is Cc1cc(N)ccc1N1CCN(/C(=B/OC#N)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate?
The InChIKey is BXXXYXCAXUDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN5O3/c1-13-11-14(21)5-6-15(13)23-7-9-24(10-8-23)16(19-26-12-20)22-17(25)27-18(2,3)4/h5-6,11H,7-10,21H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate?
tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate has a molecular weight of 371.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-amino-2-methylphenyl)piperazin-1-yl]-cyanatoboranylidenemethyl]carbamate is sourced from PubChem (CID 165118847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).