[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid

C25H31N3O5 — CID 69220606

IUPAC[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid
SMILESCOc1ccccc1CCCN(CCCCC(=O)c1ccc2c(c1)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C25H31N3O5/c1-26-20-14-13-19(17-21(20)27(2)24(26)30)22(29)11-6-7-15-28(25(31)32)16-8-10-18-9-4-5-12-23(18)33-3/h4-5,9,12-14,17H,6-8,10-11,15-16H2,1-3H3,(H,31,32)
InChIKeyTWPLOMTTXLWKFL-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.85
Rot. Bonds11

About [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid

[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid (PubChem CID 69220606) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid.

Molecular Properties

Compound Name[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid
PubChem CID69220606
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid
SMILESCOc1ccccc1CCCN(CCCCC(=O)c1ccc2c(c1)n(C)c(=O)n2C)C(=O)O
InChIInChI=1S/C25H31N3O5/c1-26-20-14-13-19(17-21(20)27(2)24(26)30)22(29)11-6-7-15-28(25(31)32)16-8-10-18-9-4-5-12-23(18)33-3/h4-5,9,12-14,17H,6-8,10-11,15-16H2,1-3H3,(H,31,32)
InChIKeyTWPLOMTTXLWKFL-UHFFFAOYSA-N
XLogP3.85
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[3-(2-methoxyphenyl)propylamino]pentanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11575101
2-(2-methoxyphenyl)ethyl-[5-[4-methoxy-3-(propan-2-ylsulfamoyl)phenyl]-5-oxopentyl]carbamic acid
CID 69217513
6-[5-[2-(2-methoxyphenyl)ethyl-methylamino]pentanoyl]-3-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 10216728
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl] N-tert-butyl-N-(2-phenylethyl)carbamate
CID 90699319
2-(2-methoxyphenyl)ethyl-(5-oxo-5-thiophen-2-ylpentyl)carbamic acid
CID 69220675
1,3-dimethyl-5-octanoylbenzimidazol-2-one
CID 62298843
5-[5-[2-(2-chlorophenyl)ethyl-methylamino]hexanoyl]-1,3-dimethylbenzimidazol-2-one
CID 11683356
2-(2-ethoxyphenyl)ethyl-[5-oxo-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pentyl]carbamic acid
CID 69217463
1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 139974709
7-(2-methoxyphenyl)heptanoic acid
CID 59451681

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid?
The IUPAC name of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid (CID 69220606) is [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid.
What is the SMILES notation for [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid?
The canonical SMILES for [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid is COc1ccccc1CCCN(CCCCC(=O)c1ccc2c(c1)n(C)c(=O)n2C)C(=O)O.
What is the InChIKey of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid?
The InChIKey is TWPLOMTTXLWKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-26-20-14-13-19(17-21(20)27(2)24(26)30)22(29)11-6-7-15-28(25(31)32)16-8-10-18-9-4-5-12-23(18)33-3/h4-5,9,12-14,17H,6-8,10-11,15-16H2,1-3H3,(H,31,32).
What are the key properties of [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid?
[5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid has a molecular weight of 453.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-oxopentyl]-[3-(2-methoxyphenyl)propyl]carbamic acid is sourced from PubChem (CID 69220606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).