N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide

C22H28N4O3 — CID 54840640

IUPACN-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-4-5-13-23-21(28)17-7-6-8-19(14-17)25-20(27)15-24-18-11-9-16(10-12-18)22(29)26(2)3/h6-12,14,24H,4-5,13,15H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyQETMDTLJDQXRSF-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.97
Rot. Bonds9

About N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide

N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide (PubChem CID 54840640) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
PubChem CID54840640
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C22H28N4O3/c1-4-5-13-23-21(28)17-7-6-8-19(14-17)25-20(27)15-24-18-11-9-16(10-12-18)22(29)26(2)3/h6-12,14,24H,4-5,13,15H2,1-3H3,(H,23,28)(H,25,27)
InChIKeyQETMDTLJDQXRSF-UHFFFAOYSA-N
XLogP2.97
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.97
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

N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
N-butyl-3-[[2-(4-chloroanilino)acetyl]amino]benzamide
CID 54810309
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54831948
N-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810805
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839900
N-butyl-3-[[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54833663
N-butyl-3-[[2-(4-phenoxyanilino)acetyl]amino]benzamide
CID 54812285
3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54840717
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54833854
N-butyl-3-[[2-[4-(cyclohexylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54843817
N-butan-2-yl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54840688

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide (CID 54840640) is N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide is CCCCNC(=O)c1cccc(NC(=O)CNc2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide?
The InChIKey is QETMDTLJDQXRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-5-13-23-21(28)17-7-6-8-19(14-17)25-20(27)15-24-18-11-9-16(10-12-18)22(29)26(2)3/h6-12,14,24H,4-5,13,15H2,1-3H3,(H,23,28)(H,25,27).
What are the key properties of N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide?
N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide has a molecular weight of 396.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide is sourced from PubChem (CID 54840640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).