4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid

C18H26N2O3 — CID 160816137

IUPAC4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
SMILESCCN(CC)C(=O)N(Cc1ccc(C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C18H26N2O3/c1-3-19(4-2)18(23)20(16-7-5-6-8-16)13-14-9-11-15(12-10-14)17(21)22/h9-12,16H,3-8,13H2,1-2H3,(H,21,22)
InChIKeyGSYOQUCLSHPLRX-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.59
Rot. Bonds6

About 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid

4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid (PubChem CID 160816137) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
PubChem CID160816137
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
SMILESCCN(CC)C(=O)N(Cc1ccc(C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C18H26N2O3/c1-3-19(4-2)18(23)20(16-7-5-6-8-16)13-14-9-11-15(12-10-14)17(21)22/h9-12,16H,3-8,13H2,1-2H3,(H,21,22)
InChIKeyGSYOQUCLSHPLRX-UHFFFAOYSA-N
XLogP3.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 20982029
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CID 61195843
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
4-[[azepan-4-yl(methyl)amino]methyl]benzoic acid
CID 107173321
1-[(3-aminophenyl)methyl]-1-cyclopropyl-3,3-diethylurea
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4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 81369065
4-[[cyclopentylsulfonyl(methyl)amino]methyl]benzoic acid
CID 105360749
2-[[benzyl(ethyl)carbamoyl]-cyclopropylamino]acetic acid
CID 61186434
1-cyclopentyl-3,3-diethyl-1-(2-hydroxyethyl)urea
CID 79161969
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
4-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl-ethylamino]methyl]benzoic acid
CID 56910815

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid (CID 160816137) is 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid is CCN(CC)C(=O)N(Cc1ccc(C(=O)O)cc1)C1CCCC1.
What is the InChIKey of 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid?
The InChIKey is GSYOQUCLSHPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-19(4-2)18(23)20(16-7-5-6-8-16)13-14-9-11-15(12-10-14)17(21)22/h9-12,16H,3-8,13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid?
4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 160816137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).