(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide

C16H20ClN3O — CID 11403988

IUPAC(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)N(CC1CC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H20ClN3O/c1-3-19-16(21)11(2)20(10-12-4-5-12)14-7-6-13(9-18)15(17)8-14/h6-8,11-12H,3-5,10H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyIXIXYGRQUCUKAG-NSHDSACASA-N
MW305.81 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide

(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide (PubChem CID 11403988) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
PubChem CID11403988
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)N(CC1CC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H20ClN3O/c1-3-19-16(21)11(2)20(10-12-4-5-12)14-7-6-13(9-18)15(17)8-14/h6-8,11-12H,3-5,10H2,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyIXIXYGRQUCUKAG-NSHDSACASA-N
XLogP2.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylbutanamide
CID 11301633
2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 79719772
2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
CID 67011126
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
CID 67012255
2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate
CID 67012018
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-[4-cyano-N-(cyclopropylmethyl)-3-ethynylanilino]-N-ethylacetamide
CID 143103238
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
(2S)-N-(3-chloro-4-cyanophenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
CID 95344481
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
CID 62945659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide (CID 11403988) is (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide is CCNC(=O)[C@H](C)N(CC1CC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide?
The InChIKey is IXIXYGRQUCUKAG-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-19-16(21)11(2)20(10-12-4-5-12)14-7-6-13(9-18)15(17)8-14/h6-8,11-12H,3-5,10H2,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide?
(2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide has a molecular weight of 305.81 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]-N-ethylpropanamide is sourced from PubChem (CID 11403988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).