prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate

C25H30N4O4 — CID 153349982

IUPACprop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1CCCc1ccccc1
InChIInChI=1S/C25H30N4O4/c1-5-16-32-23(30)28-22-27-20-17-19(26-24(31)33-25(2,3)4)13-14-21(20)29(22)15-9-12-18-10-7-6-8-11-18/h5-8,10-11,13-14,17H,1,9,12,15-16H2,2-4H3,(H,26,31)(H,27,28,30)
InChIKeyKCAGUCNMTLLYOR-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.75
Rot. Bonds8

About prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate

prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate (PubChem CID 153349982) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate
PubChem CID153349982
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameprop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1CCCc1ccccc1
InChIInChI=1S/C25H30N4O4/c1-5-16-32-23(30)28-22-27-20-17-19(26-24(31)33-25(2,3)4)13-14-21(20)29(22)15-9-12-18-10-7-6-8-11-18/h5-8,10-11,13-14,17H,1,9,12,15-16H2,2-4H3,(H,26,31)(H,27,28,30)
InChIKeyKCAGUCNMTLLYOR-UHFFFAOYSA-N
XLogP5.75
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-[4-[3-[1-methyl-5-(methylamino)benzimidazol-2-yl]propyl]phenyl]carbamate
CID 18763014
tert-butyl N-[4-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]phenyl]carbamate
CID 46557950
N-[2-amino-1-(3-phenylpropyl)benzimidazol-5-yl]octanamide;hydrochloride
CID 139561212
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
tert-butyl N-(7-amino-4-benzyl-3-oxoquinoxalin-2-yl)carbamate
CID 170748768
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-amino-N-(3,4-dichlorophenyl)-1-(3-phenylpropyl)benzimidazole-5-carboxamide;hydrochloride
CID 139559905
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
tert-butyl N-[4-hydroxy-3-(2-phenylethylcarbamoyl)phenyl]carbamate
CID 10665956
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate (CID 153349982) is prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate is C=CCOC(=O)Nc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1CCCc1ccccc1.
What is the InChIKey of prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate?
The InChIKey is KCAGUCNMTLLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-5-16-32-23(30)28-22-27-20-17-19(26-24(31)33-25(2,3)4)13-14-21(20)29(22)15-9-12-18-10-7-6-8-11-18/h5-8,10-11,13-14,17H,1,9,12,15-16H2,2-4H3,(H,26,31)(H,27,28,30).
What are the key properties of prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate?
prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 153349982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).