tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C22H35N5O4 — CID 174023782

IUPACtert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCc1cc(N2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C22H35N5O4/c1-15-14-16(8-9-17(15)23)26-10-12-27(13-11-26)18(24-19(28)30-21(2,3)4)25-20(29)31-22(5,6)7/h8-9,14H,10-13,23H2,1-7H3,(H,24,25,28,29)
InChIKeyPQWUZCCBMZUDQJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 174023782) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID174023782
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nametert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCc1cc(N2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C22H35N5O4/c1-15-14-16(8-9-17(15)23)26-10-12-27(13-11-26)18(24-19(28)30-21(2,3)4)25-20(29)31-22(5,6)7/h8-9,14H,10-13,23H2,1-7H3,(H,24,25,28,29)
InChIKeyPQWUZCCBMZUDQJ-UHFFFAOYSA-N
XLogP3.52
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-(4-amino-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023690
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118807
tert-butyl (NE)-N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 166477040
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123
dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
CID 138958229
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
CID 166639403
tert-butyl N-[[4-[4-[5-[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174171845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 174023782) is tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is Cc1cc(N2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is PQWUZCCBMZUDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-15-14-16(8-9-17(15)23)26-10-12-27(13-11-26)18(24-19(28)30-21(2,3)4)25-20(29)31-22(5,6)7/h8-9,14H,10-13,23H2,1-7H3,(H,24,25,28,29).
What are the key properties of tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 433.55 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-amino-3-methylphenyl)piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 174023782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).