[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid

C27H35N5O5 — CID 68586850

IUPAC[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid
SMILESCOc1cccc(C(CN2CCC(CNC(=O)n3c(=O)n(C(C)C)c4ccccc43)CC2)NC(=O)O)c1
InChIInChI=1S/C27H35N5O5/c1-18(2)31-23-9-4-5-10-24(23)32(27(31)36)25(33)28-16-19-11-13-30(14-12-19)17-22(29-26(34)35)20-7-6-8-21(15-20)37-3/h4-10,15,18-19,22,29H,11-14,16-17H2,1-3H3,(H,28,33)(H,34,35)
InChIKeyMQTDNRYCGXACPT-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.67
Rot. Bonds8

About [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid

[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid (PubChem CID 68586850) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid
PubChem CID68586850
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid
SMILESCOc1cccc(C(CN2CCC(CNC(=O)n3c(=O)n(C(C)C)c4ccccc43)CC2)NC(=O)O)c1
InChIInChI=1S/C27H35N5O5/c1-18(2)31-23-9-4-5-10-24(23)32(27(31)36)25(33)28-16-19-11-13-30(14-12-19)17-22(29-26(34)35)20-7-6-8-21(15-20)37-3/h4-10,15,18-19,22,29H,11-14,16-17H2,1-3H3,(H,28,33)(H,34,35)
InChIKeyMQTDNRYCGXACPT-UHFFFAOYSA-N
XLogP3.67
TPSA117.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate
CID 68585579
[1-(4-chlorophenoxy)-3-[4-[[(3-ethyl-2-oxobenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propan-2-yl]carbamic acid;hydrochloride
CID 68587886
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 81134822
3-ethyl-N-[[1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-yl]methyl]-2-oxobenzimidazole-1-carboxamide
CID 67368075
5-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 59428183
6-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 11166796
2-(3-methoxyphenyl)-N-(2-morpholin-4-yl-1-phenylethyl)acetamide
CID 18166755
N-[[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]acetamide
CID 111379146
1-[2-amino-2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 16786895
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
2-(cyclopropylmethylamino)-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119706579
N-[1-(3-methoxyphenyl)ethyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103729416

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid?
The IUPAC name of [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid (CID 68586850) is [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid.
What is the SMILES notation for [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid?
The canonical SMILES for [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid is COc1cccc(C(CN2CCC(CNC(=O)n3c(=O)n(C(C)C)c4ccccc43)CC2)NC(=O)O)c1.
What is the InChIKey of [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid?
The InChIKey is MQTDNRYCGXACPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-18(2)31-23-9-4-5-10-24(23)32(27(31)36)25(33)28-16-19-11-13-30(14-12-19)17-22(29-26(34)35)20-7-6-8-21(15-20)37-3/h4-10,15,18-19,22,29H,11-14,16-17H2,1-3H3,(H,28,33)(H,34,35).
What are the key properties of [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid?
[1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid has a molecular weight of 509.61 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-2-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 68586850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).