(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide

C13H17ClN2O — CID 97020992

IUPAC(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide
SMILESC=CCCN[C@](C)(C(N)=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-3-4-8-16-13(2,12(15)17)10-6-5-7-11(14)9-10/h3,5-7,9,16H,1,4,8H2,2H3,(H2,15,17)/t13-/m0/s1
InChIKeyAMBWJXUKLIETIC-ZDUSSCGKSA-N
MW252.74 g/mol
LogP2.21
Rot. Bonds6

About (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide

(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide (PubChem CID 97020992) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide
PubChem CID97020992
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide
SMILESC=CCCN[C@](C)(C(N)=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-3-4-8-16-13(2,12(15)17)10-6-5-7-11(14)9-10/h3,5-7,9,16H,1,4,8H2,2H3,(H2,15,17)/t13-/m0/s1
InChIKeyAMBWJXUKLIETIC-ZDUSSCGKSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-2-(3-chlorophenyl)propanamide
CID 60996285
N-[1-amino-2-(3-chlorophenyl)-1-oxopropan-2-yl]-4-(methylamino)butanamide
CID 119810304
2-(3-chlorophenyl)-2-(pyridin-2-ylmethylamino)propanamide
CID 75482912
4-amino-N-[1-amino-2-(3-chlorophenyl)-1-oxopropan-2-yl]pentanamide
CID 120563651
(2S)-2-(3-chlorophenyl)-2-[(5-chlorothiadiazol-4-yl)methylamino]propanamide
CID 97088815
(2R)-2-(3-chlorophenyl)-2-[(3-methoxyphenyl)methylamino]propanamide
CID 97238718
2-(3-chlorophenyl)-2-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]amino]propanamide
CID 71861458
2-(3-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 71862052
2-(propylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 60796923
2-(3-chlorophenyl)-2-[(4-methoxy-2-pyridinyl)methylamino]propanamide
CID 75520512
2-(3-chlorophenyl)-2-[[2-(oxolan-2-yl)acetyl]amino]propanamide
CID 71977415
2-(3-chlorophenyl)-2-[[2-(cyclopropylmethylamino)acetyl]amino]propanamide;hydrochloride
CID 119810317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide (CID 97020992) is (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide is C=CCCN[C@](C)(C(N)=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide?
The InChIKey is AMBWJXUKLIETIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-4-8-16-13(2,12(15)17)10-6-5-7-11(14)9-10/h3,5-7,9,16H,1,4,8H2,2H3,(H2,15,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide?
(2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide has a molecular weight of 252.74 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-enylamino)-2-(3-chlorophenyl)propanamide is sourced from PubChem (CID 97020992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).