3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide

C25H35N3O3 — CID 54821404

IUPAC3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCCC)c2)cc1
InChIInChI=1S/C25H35N3O3/c1-3-5-6-7-8-17-31-23-14-12-21(13-15-23)27-19-24(29)28-22-11-9-10-20(18-22)25(30)26-16-4-2/h9-15,18,27H,3-8,16-17,19H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyRZXNVPAFCIKZMF-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.23
Rot. Bonds14

About 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide

3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide (PubChem CID 54821404) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
PubChem CID54821404
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
SMILESCCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCCC)c2)cc1
InChIInChI=1S/C25H35N3O3/c1-3-5-6-7-8-17-31-23-14-12-21(13-15-23)27-19-24(29)28-22-11-9-10-20(18-22)25(30)26-16-4-2/h9-15,18,27H,3-8,16-17,19H2,1-2H3,(H,26,30)(H,28,29)
InChIKeyRZXNVPAFCIKZMF-UHFFFAOYSA-N
XLogP5.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
N-(furan-2-ylmethyl)-3-[[2-(4-hexoxyanilino)acetyl]amino]benzamide
CID 54820959
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
3-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]-N-propylbenzamide
CID 54838865
N-butyl-3-[[2-(4-prop-2-enoxyanilino)acetyl]amino]benzamide
CID 54821547
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833379
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54832168
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842615
3-[[2-(3-butoxyanilino)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 54825060
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54834119
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide?
The IUPAC name of 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide (CID 54821404) is 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide.
What is the SMILES notation for 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide?
The canonical SMILES for 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide is CCCCCCCOc1ccc(NCC(=O)Nc2cccc(C(=O)NCCC)c2)cc1.
What is the InChIKey of 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide?
The InChIKey is RZXNVPAFCIKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-5-6-7-8-17-31-23-14-12-21(13-15-23)27-19-24(29)28-22-11-9-10-20(18-22)25(30)26-16-4-2/h9-15,18,27H,3-8,16-17,19H2,1-2H3,(H,26,30)(H,28,29).
What are the key properties of 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide?
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide has a molecular weight of 425.57 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide is sourced from PubChem (CID 54821404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).