3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C25H32N4O4 — CID 54836981

IUPAC3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C25H32N4O4/c1-2-3-12-26-24(31)19-8-5-10-21(15-19)29-23(30)17-27-20-9-4-7-18(14-20)25(32)28-16-22-11-6-13-33-22/h4-5,7-10,14-15,22,27H,2-3,6,11-13,16-17H2,1H3,(H,26,31)(H,28,32)(H,29,30)
InChIKeyNTJBKQNANAFUKN-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.18
Rot. Bonds11

About 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide

3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 54836981) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID54836981
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIInChI=1S/C25H32N4O4/c1-2-3-12-26-24(31)19-8-5-10-21(15-19)29-23(30)17-27-20-9-4-7-18(14-20)25(32)28-16-22-11-6-13-33-22/h4-5,7-10,14-15,22,27H,2-3,6,11-13,16-17H2,1H3,(H,26,31)(H,28,32)(H,29,30)
InChIKeyNTJBKQNANAFUKN-UHFFFAOYSA-N
XLogP3.18
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-propylbenzamide
CID 54838784
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54842684
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604
3-methyl-N-[4-[[2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54837105
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54837066
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
3-[[2-[2-methyl-3-(propanoylamino)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837138
3-[[2-oxo-2-[3-(oxolan-2-ylmethylcarbamoyl)anilino]ethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842128
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-[4-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54837074
N-(3-methoxypropyl)-3-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzamide
CID 54815502
3-[[2-[4-[acetyl(methyl)amino]anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54837003

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 54836981) is 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is CCCCNC(=O)c1cccc(NC(=O)CNc2cccc(C(=O)NCC3CCCO3)c2)c1.
What is the InChIKey of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is NTJBKQNANAFUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-2-3-12-26-24(31)19-8-5-10-21(15-19)29-23(30)17-27-20-9-4-7-18(14-20)25(32)28-16-22-11-6-13-33-22/h4-5,7-10,14-15,22,27H,2-3,6,11-13,16-17H2,1H3,(H,26,31)(H,28,32)(H,29,30).
What are the key properties of 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 452.56 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 54836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).