4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide

C20H23ClN4O3 — CID 54831238

IUPAC4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2ccc(C(=O)NC)cc2)c1
InChIInChI=1S/C20H23ClN4O3/c1-3-4-18(26)25-15-9-10-16(21)17(11-15)23-12-19(27)24-14-7-5-13(6-8-14)20(28)22-2/h5-11,23H,3-4,12H2,1-2H3,(H,22,28)(H,24,27)(H,25,26)
InChIKeyCCQPYNBKCXVNJU-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.49
Rot. Bonds8

About 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide

4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide (PubChem CID 54831238) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
PubChem CID54831238
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2ccc(C(=O)NC)cc2)c1
InChIInChI=1S/C20H23ClN4O3/c1-3-4-18(26)25-15-9-10-16(21)17(11-15)23-12-19(27)24-14-7-5-13(6-8-14)20(28)22-2/h5-11,23H,3-4,12H2,1-2H3,(H,22,28)(H,24,27)(H,25,26)
InChIKeyCCQPYNBKCXVNJU-UHFFFAOYSA-N
XLogP3.49
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834442
N-[4-chloro-3-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]phenyl]butanamide
CID 54830975
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-[4-chloro-3-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831351
N-[3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-4-chlorophenyl]butanamide
CID 54831415
3-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N,N-dimethylbenzamide
CID 54831270
N-[4-[[2-(2-chloroanilino)acetyl]amino]phenyl]butanamide
CID 54810199
3-[[2-[4-(butanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54837270
N-[4-chloro-3-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831420
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831817
N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
CID 54830982
N-[4-chloro-3-[[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]phenyl]butanamide
CID 112800272

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide (CID 54831238) is 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide is CCCC(=O)Nc1ccc(Cl)c(NCC(=O)Nc2ccc(C(=O)NC)cc2)c1.
What is the InChIKey of 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide?
The InChIKey is CCQPYNBKCXVNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-3-4-18(26)25-15-9-10-16(21)17(11-15)23-12-19(27)24-14-7-5-13(6-8-14)20(28)22-2/h5-11,23H,3-4,12H2,1-2H3,(H,22,28)(H,24,27)(H,25,26).
What are the key properties of 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide?
4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide has a molecular weight of 402.88 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54831238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).