methyl 4-(heptadecylcarbamoyl)benzoate

C26H43NO3 — CID 177386884

IUPACmethyl 4-(heptadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30-2/h18-21H,3-17,22H2,1-2H3,(H,27,28)
InChIKeyUNXBIAFMQNWECX-UHFFFAOYSA-N
MW417.63 g/mol
LogP7.07
Rot. Bonds18

About methyl 4-(heptadecylcarbamoyl)benzoate

methyl 4-(heptadecylcarbamoyl)benzoate (PubChem CID 177386884) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is methyl 4-(heptadecylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(heptadecylcarbamoyl)benzoate
PubChem CID177386884
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Namemethyl 4-(heptadecylcarbamoyl)benzoate
SMILESCCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30-2/h18-21H,3-17,22H2,1-2H3,(H,27,28)
InChIKeyUNXBIAFMQNWECX-UHFFFAOYSA-N
XLogP7.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(heptadecylcarbamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
4-methoxy-N-pentylbenzamide
CID 3113360
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
CID 131885807
CID 131885807
N-decyl-4-hydroxybenzamide
CID 15277871
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-dodecyl-1-methylpyridin-1-ium-4-carboxamide;hydrobromide
CID 126959756
N-decyl-4-sulfanylbenzamide
CID 107032455
4-tert-butyl-N-nonylbenzamide
CID 4642451
4-bromo-N-hexadecylbenzamide
CID 54791037

Frequently Asked Questions

What is the IUPAC name of methyl 4-(heptadecylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(heptadecylcarbamoyl)benzoate (CID 177386884) is methyl 4-(heptadecylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(heptadecylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(heptadecylcarbamoyl)benzoate is CCCCCCCCCCCCCCCCCNC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(heptadecylcarbamoyl)benzoate?
The InChIKey is UNXBIAFMQNWECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25(28)23-18-20-24(21-19-23)26(29)30-2/h18-21H,3-17,22H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-(heptadecylcarbamoyl)benzoate?
methyl 4-(heptadecylcarbamoyl)benzoate has a molecular weight of 417.63 g/mol, XLogP of 7.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(heptadecylcarbamoyl)benzoate is sourced from PubChem (CID 177386884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).