3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide

C21H25ClN4O3 — CID 54831270

IUPAC3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(C(=O)N(C)C)c2)c1
InChIInChI=1S/C21H25ClN4O3/c1-4-6-19(27)24-16-9-10-17(22)18(12-16)23-13-20(28)25-15-8-5-7-14(11-15)21(29)26(2)3/h5,7-12,23H,4,6,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyODMSIQMBAHMYMD-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.83
Rot. Bonds8

About 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide

3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 54831270) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID54831270
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(C(=O)N(C)C)c2)c1
InChIInChI=1S/C21H25ClN4O3/c1-4-6-19(27)24-16-9-10-17(22)18(12-16)23-13-20(28)25-15-8-5-7-14(11-15)21(29)26(2)3/h5,7-12,23H,4,6,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyODMSIQMBAHMYMD-UHFFFAOYSA-N
XLogP3.83
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837359
3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 54816056
N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
CID 54830982
N-[3-[[2-(3-bromoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54840369
N-[3-[[2-(2,4,5-trichloroanilino)acetyl]amino]phenyl]butanamide
CID 54816397
3-[[2-(4-chloro-2-methoxy-5-methylanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 29459517
4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
CID 54831238
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54830953
N,N'-bis[3-(dimethylcarbamoyl)phenyl]butanediamide
CID 17232267
3-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 29454051
N-[3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-4-chlorophenyl]butanamide
CID 54831415
3-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 31418295

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide (CID 54831270) is 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide is CCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2cccc(C(=O)N(C)C)c2)c1.
What is the InChIKey of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is ODMSIQMBAHMYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-4-6-19(27)24-16-9-10-17(22)18(12-16)23-13-20(28)25-15-8-5-7-14(11-15)21(29)26(2)3/h5,7-12,23H,4,6,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide?
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 416.91 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 54831270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).