3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide

C27H30N4O3 — CID 4913337

IUPAC3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide
SMILESCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-2-3-4-5-6-13-25(32)29-22-16-14-20(15-17-22)26(33)30-23-11-9-10-21(19-23)27(34)31-24-12-7-8-18-28-24/h7-12,14-19H,2-6,13H2,1H3,(H,29,32)(H,30,33)(H,28,31,34)
InChIKeyIYTAKPNKXLNLJP-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.89
Rot. Bonds11

About 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide

3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide (PubChem CID 4913337) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide
PubChem CID4913337
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide
SMILESCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1
InChIInChI=1S/C27H30N4O3/c1-2-3-4-5-6-13-25(32)29-22-16-14-20(15-17-22)26(33)30-23-11-9-10-21(19-23)27(34)31-24-12-7-8-18-28-24/h7-12,14-19H,2-6,13H2,1H3,(H,29,32)(H,30,33)(H,28,31,34)
InChIKeyIYTAKPNKXLNLJP-UHFFFAOYSA-N
XLogP5.89
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
3-[(3-bromobenzoyl)amino]-N-pyridin-2-ylbenzamide
CID 3548444
4-butoxy-N-[3-(hexanoylamino)phenyl]benzamide
CID 26161284
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
(Z)-N-pyridin-2-yloctadec-9-enamide
CID 145189388
N-(4-methyl-2-pyridinyl)-4-(pentanoylamino)benzamide
CID 4630518
3-(heptanoylamino)benzamide
CID 54789184
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]octanamide
CID 177491389
N-[3-(hexanoylamino)phenyl]-4-propoxybenzamide
CID 26161290
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
CID 17232408

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide (CID 4913337) is 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide is CCCCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)cc1.
What is the InChIKey of 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide?
The InChIKey is IYTAKPNKXLNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-2-3-4-5-6-13-25(32)29-22-16-14-20(15-17-22)26(33)30-23-11-9-10-21(19-23)27(34)31-24-12-7-8-18-28-24/h7-12,14-19H,2-6,13H2,1H3,(H,29,32)(H,30,33)(H,28,31,34).
What are the key properties of 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide?
3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(octanoylamino)benzoyl]amino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 4913337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).