N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide

C25H34N2O3 — CID 17196990

IUPACN-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)NCCCC)c2)cc1
InChIInChI=1S/C25H34N2O3/c1-3-5-7-8-9-18-30-23-15-13-20(14-16-23)25(29)27-22-12-10-11-21(19-22)24(28)26-17-6-4-2/h10-16,19H,3-9,17-18H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyJBAHFAPOSAAAHH-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.82
Rot. Bonds13

About N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide

N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide (PubChem CID 17196990) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
PubChem CID17196990
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)NCCCC)c2)cc1
InChIInChI=1S/C25H34N2O3/c1-3-5-7-8-9-18-30-23-15-13-20(14-16-23)25(29)27-22-12-10-11-21(19-22)24(28)26-17-6-4-2/h10-16,19H,3-9,17-18H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyJBAHFAPOSAAAHH-UHFFFAOYSA-N
XLogP5.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
3-[(4-butoxybenzoyl)amino]-N-(2-methoxyethyl)benzamide
CID 17219011
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
3-[(3-butoxybenzoyl)amino]-N-propylbenzamide
CID 17222720
3-[(4-ethoxybenzoyl)amino]-N-(3-methoxypropyl)benzamide
CID 26160199
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide?
The IUPAC name of N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide (CID 17196990) is N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide.
What is the SMILES notation for N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide?
The canonical SMILES for N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide is CCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)NCCCC)c2)cc1.
What is the InChIKey of N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide?
The InChIKey is JBAHFAPOSAAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-3-5-7-8-9-18-30-23-15-13-20(14-16-23)25(29)27-22-12-10-11-21(19-22)24(28)26-17-6-4-2/h10-16,19H,3-9,17-18H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide?
N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide has a molecular weight of 410.56 g/mol, XLogP of 5.82, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide is sourced from PubChem (CID 17196990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).