pentyl 4-[(3-methylphenyl)carbamoyl]benzoate

C20H23NO3 — CID 91735601

IUPACpentyl 4-[(3-methylphenyl)carbamoyl]benzoate
SMILESCCCCCOC(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C20H23NO3/c1-3-4-5-13-24-20(23)17-11-9-16(10-12-17)19(22)21-18-8-6-7-15(2)14-18/h6-12,14H,3-5,13H2,1-2H3,(H,21,22)
InChIKeyOTMUZRUTLXVPBB-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.59
Rot. Bonds7

About pentyl 4-[(3-methylphenyl)carbamoyl]benzoate

pentyl 4-[(3-methylphenyl)carbamoyl]benzoate (PubChem CID 91735601) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is pentyl 4-[(3-methylphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Namepentyl 4-[(3-methylphenyl)carbamoyl]benzoate
PubChem CID91735601
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namepentyl 4-[(3-methylphenyl)carbamoyl]benzoate
SMILESCCCCCOC(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C20H23NO3/c1-3-4-5-13-24-20(23)17-11-9-16(10-12-17)19(22)21-18-8-6-7-15(2)14-18/h6-12,14H,3-5,13H2,1-2H3,(H,21,22)
InChIKeyOTMUZRUTLXVPBB-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
3-bromo-4-hexoxy-N-(3-methylphenyl)benzamide
CID 4959421
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
heptadecyl 3-methylbenzoate
CID 530478
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897208
triacontyl 4-methylbenzoate
CID 151561667
butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 2788313
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(3-methylphenyl)carbamoyl]benzoate?
The IUPAC name of pentyl 4-[(3-methylphenyl)carbamoyl]benzoate (CID 91735601) is pentyl 4-[(3-methylphenyl)carbamoyl]benzoate.
What is the SMILES notation for pentyl 4-[(3-methylphenyl)carbamoyl]benzoate?
The canonical SMILES for pentyl 4-[(3-methylphenyl)carbamoyl]benzoate is CCCCCOC(=O)c1ccc(C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of pentyl 4-[(3-methylphenyl)carbamoyl]benzoate?
The InChIKey is OTMUZRUTLXVPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-4-5-13-24-20(23)17-11-9-16(10-12-17)19(22)21-18-8-6-7-15(2)14-18/h6-12,14H,3-5,13H2,1-2H3,(H,21,22).
What are the key properties of pentyl 4-[(3-methylphenyl)carbamoyl]benzoate?
pentyl 4-[(3-methylphenyl)carbamoyl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(3-methylphenyl)carbamoyl]benzoate is sourced from PubChem (CID 91735601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).