N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate

C35H40N5O4- — CID 57359266

IUPACN-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCCc1nc2ccccc2n1CC(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C35H41N5O4/c1-2-34-36-32-12-6-7-13-33(32)39(34)26-30(29-10-4-3-5-11-29)20-24-37-22-18-27(19-23-37)9-8-21-38(35(41)42)25-28-14-16-31(17-15-28)40(43)44/h3-17,27,30H,2,18-26H2,1H3,(H,41,42)/p-1
InChIKeyMTGGWHSJOHTJQU-UHFFFAOYSA-M
MW594.74 g/mol
LogP5.79
Rot. Bonds13

About N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate

N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 57359266) has the molecular formula C35H40N5O4- and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound NameN-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID57359266
Molecular FormulaC35H40N5O4-
Molecular Weight594.74 g/mol
Exact Mass594.31
IUPAC NameN-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCCc1nc2ccccc2n1CC(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C35H41N5O4/c1-2-34-36-32-12-6-7-13-33(32)39(34)26-30(29-10-4-3-5-11-29)20-24-37-22-18-27(19-23-37)9-8-21-38(35(41)42)25-28-14-16-31(17-15-28)40(43)44/h3-17,27,30H,2,18-26H2,1H3,(H,41,42)/p-1
InChIKeyMTGGWHSJOHTJQU-UHFFFAOYSA-M
XLogP5.79
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[(3R,5R)-5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57371893
3-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371924
N-[3-[1-[3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57368565
N-[3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 57371899
3-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]prop-2-enyl-[(4-nitrophenyl)methyl]carbamic acid
CID 57371900
1-(3-bromo-2-phenylpropyl)-2-ethylbenzimidazole
CID 65014548
N-benzyl-N-cyclohexyl-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 16996480
1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476128
(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
N-ethyl-N-[(4-nitrophenyl)methyl]-4-phenylquinazoline-2-carboxamide
CID 90655960

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 57359266) is N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is CCc1nc2ccccc2n1CC(CCN1CCC(C=CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])CC1)c1ccccc1.
What is the InChIKey of N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is MTGGWHSJOHTJQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H41N5O4/c1-2-34-36-32-12-6-7-13-33(32)39(34)26-30(29-10-4-3-5-11-29)20-24-37-22-18-27(19-23-37)9-8-21-38(35(41)42)25-28-14-16-31(17-15-28)40(43)44/h3-17,27,30H,2,18-26H2,1H3,(H,41,42)/p-1.
What are the key properties of N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate?
N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 594.74 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]prop-2-enyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 57359266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).