N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide

C15H20ClN3O2 — CID 54818293

IUPACN-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
SMILESC=CCNCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-3-5-14(20)18-11-6-7-12(16)13(9-11)19-15(21)10-17-8-4-2/h4,6-7,9,17H,2-3,5,8,10H2,1H3,(H,18,20)(H,19,21)
InChIKeyJQZBNJFTDHJSAO-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.79
Rot. Bonds8

About N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide

N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide (PubChem CID 54818293) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
PubChem CID54818293
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide
SMILESC=CCNCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-3-5-14(20)18-11-6-7-12(16)13(9-11)19-15(21)10-17-8-4-2/h4,6-7,9,17H,2-3,5,8,10H2,1H3,(H,18,20)(H,19,21)
InChIKeyJQZBNJFTDHJSAO-UHFFFAOYSA-N
XLogP2.79
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-[[2-(hexadecylamino)acetyl]amino]phenyl]butanamide
CID 54808683
N-[3-[[2-(4-acetamidoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54809248
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
N-[3-[[2-(butan-2-ylamino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54829100
N-[4-[[2-[5-(butanoylamino)-2-chloroanilino]-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831817
N-(4-chloro-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79285958
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
N-(2-chlorophenyl)-2-(prop-2-enylamino)acetamide
CID 28563439
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-[3-[[2-(3-bromoanilino)acetyl]amino]-4-chlorophenyl]butanamide
CID 54840369
N-[4-chloro-3-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831351
4-[[2-[5-(butanoylamino)-2-chloroanilino]acetyl]amino]-N-methylbenzamide
CID 54831238

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide (CID 54818293) is N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide is C=CCNCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide?
The InChIKey is JQZBNJFTDHJSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-3-5-14(20)18-11-6-7-12(16)13(9-11)19-15(21)10-17-8-4-2/h4,6-7,9,17H,2-3,5,8,10H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide?
N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide has a molecular weight of 309.80 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-(prop-2-enylamino)acetyl]amino]phenyl]butanamide is sourced from PubChem (CID 54818293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).