3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid

C20H24N2O3 — CID 70351089

IUPAC3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCCCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c1-15-9-8-13-17(19(23)24)18(15)22-20(25)21-14-7-3-6-12-16-10-4-2-5-11-16/h2,4-5,8-11,13H,3,6-7,12,14H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyVCRNCSKDZHXRDO-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.23
Rot. Bonds8

About 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid

3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid (PubChem CID 70351089) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
PubChem CID70351089
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NCCCCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c1-15-9-8-13-17(19(23)24)18(15)22-20(25)21-14-7-3-6-12-16-10-4-2-5-11-16/h2,4-5,8-11,13H,3,6-7,12,14H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyVCRNCSKDZHXRDO-UHFFFAOYSA-N
XLogP4.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(4-phenylbutylcarbamoylamino)benzoic acid
CID 70351149
2-(benzylcarbamoylamino)-3-methylbenzoic acid
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2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
1-(2-methyl-6-propan-2-ylphenyl)-3-(3-phenylpropyl)urea
CID 108990495
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
8-phenyloctylcarbamic acid
CID 90271205
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198378
3-(2,6-dimethylanilino)-N-(3-phenylpropyl)propanamide
CID 109030823
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
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CID 103463175

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid (CID 70351089) is 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NCCCCCc1ccccc1.
What is the InChIKey of 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid?
The InChIKey is VCRNCSKDZHXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-15-9-8-13-17(19(23)24)18(15)22-20(25)21-14-7-3-6-12-16-10-4-2-5-11-16/h2,4-5,8-11,13H,3,6-7,12,14H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid?
3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-phenylpentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 70351089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).