N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide

C23H29ClN4O3 — CID 54831817

IUPACN-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C23H29ClN4O3/c1-4-5-21(29)27-18-10-11-19(24)20(13-18)28-23(31)14-25-16-6-8-17(9-7-16)26-22(30)12-15(2)3/h6-11,13,15,25H,4-5,12,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyJDONCWPRNNSHAI-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.11
Rot. Bonds10

About N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide

N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide (PubChem CID 54831817) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
PubChem CID54831817
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C23H29ClN4O3/c1-4-5-21(29)27-18-10-11-19(24)20(13-18)28-23(31)14-25-16-6-8-17(9-7-16)26-22(30)12-15(2)3/h6-11,13,15,25H,4-5,12,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyJDONCWPRNNSHAI-UHFFFAOYSA-N
XLogP5.11
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide with MolForge

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Related Compounds

N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-[3-[[2-(butan-2-ylamino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54829100
4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834442
N-[3-[[2-(3-bromoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54840369
N-[4-chloro-3-[[2-[3-(3-methylbutoxy)anilino]acetyl]amino]phenyl]butanamide
CID 54824232
N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
CID 54818293
N-[4-chloro-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]butanamide
CID 54834192
N-[4-chloro-3-[[2-oxo-2-(3-propan-2-yloxyanilino)ethyl]amino]phenyl]butanamide
CID 54830982
N-[3-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54830652
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[4-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831753
N-[4-chloro-3-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831351

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide (CID 54831817) is N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=O)CNc2ccc(NC(=O)CC(C)C)cc2)c1.
What is the InChIKey of N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is JDONCWPRNNSHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-4-5-21(29)27-18-10-11-19(24)20(13-18)28-23(31)14-25-16-6-8-17(9-7-16)26-22(30)12-15(2)3/h6-11,13,15,25H,4-5,12,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 444.96 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 54831817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).