(2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide

C15H17ClN2O2 — CID 97228806

IUPAC(2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide
SMILESC=CCCO[C@@H](C)C(=O)N(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C15H17ClN2O2/c1-4-5-8-20-11(2)15(19)18(3)14-9-13(16)7-6-12(14)10-17/h4,6-7,9,11H,1,5,8H2,2-3H3/t11-/m0/s1
InChIKeyGSVYTXYMOPWPOS-NSHDSACASA-N
MW292.77 g/mol
LogP3.16
Rot. Bonds6

About (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide

(2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide (PubChem CID 97228806) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide
PubChem CID97228806
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name(2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide
SMILESC=CCCO[C@@H](C)C(=O)N(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C15H17ClN2O2/c1-4-5-8-20-11(2)15(19)18(3)14-9-13(16)7-6-12(14)10-17/h4,6-7,9,11H,1,5,8H2,2-3H3/t11-/m0/s1
InChIKeyGSVYTXYMOPWPOS-NSHDSACASA-N
XLogP3.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide 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

4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 63092721
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
3-bromo-N-(5-chloro-2-cyanophenyl)-N-methylfuran-2-carboxamide
CID 71916490
4-(5-chloro-2-cyano-N-methylanilino)benzoic acid
CID 104698419
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
5-chloro-2-[methyl(pent-4-enyl)amino]benzonitrile
CID 115640383
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
2-(5-chloro-2-cyano-N-ethylanilino)-N,N-dimethylacetamide
CID 55181966
4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63509836
N-(5-chloro-2-cyanophenyl)-N-methyl-1,2,5-thiadiazole-3-carboxamide
CID 75382253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide (CID 97228806) is (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide is C=CCCO[C@@H](C)C(=O)N(C)c1cc(Cl)ccc1C#N.
What is the InChIKey of (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide?
The InChIKey is GSVYTXYMOPWPOS-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-4-5-8-20-11(2)15(19)18(3)14-9-13(16)7-6-12(14)10-17/h4,6-7,9,11H,1,5,8H2,2-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide?
(2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide has a molecular weight of 292.77 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-3-enoxy-N-(5-chloro-2-cyanophenyl)-N-methylpropanamide is sourced from PubChem (CID 97228806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).