4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide

C27H29ClN4O3 — CID 54838462

IUPAC4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(C(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C27H29ClN4O3/c1-3-8-25(33)30-21-15-16-23(28)24(17-21)31-26(34)18-29-20-13-11-19(12-14-20)27(35)32(4-2)22-9-6-5-7-10-22/h5-7,9-17,29H,3-4,8,18H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyGKLSTYKLBRPCCO-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.80
Rot. Bonds10

About 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide

4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide (PubChem CID 54838462) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
PubChem CID54838462
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(C(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C27H29ClN4O3/c1-3-8-25(33)30-21-15-16-23(28)24(17-21)31-26(34)18-29-20-13-11-19(12-14-20)27(35)32(4-2)22-9-6-5-7-10-22/h5-7,9-17,29H,3-4,8,18H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyGKLSTYKLBRPCCO-UHFFFAOYSA-N
XLogP5.80
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.80
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
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834442
3-[[2-(2-chloroanilino)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
CID 54838651
4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide
CID 54838181
N-ethyl-N-phenyl-4-[[2-[3-(propanoylamino)anilino]acetyl]amino]benzamide
CID 54833295
3-[[2-[4-(dipropylcarbamoyl)anilino]acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 54834886
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831817
N-ethyl-4-[[2-(4-methoxyanilino)acetyl]amino]-N-phenylbenzamide
CID 54812554
N-ethyl-3-[[2-(4-methylanilino)acetyl]amino]-N-phenylbenzamide
CID 54814231
N-[4-chloro-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]butanamide
CID 54834192
N-ethyl-4-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-phenylbenzamide
CID 54838383

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide (CID 54838462) is 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(C(=O)N(CC)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide?
The InChIKey is GKLSTYKLBRPCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-3-8-25(33)30-21-15-16-23(28)24(17-21)31-26(34)18-29-20-13-11-19(12-14-20)27(35)32(4-2)22-9-6-5-7-10-22/h5-7,9-17,29H,3-4,8,18H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide?
4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide has a molecular weight of 493.01 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 54838462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).