(3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide

C15H22ClN3O2 — CID 124749263

IUPAC(3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide
SMILESCNC(=O)C[C@H](C)N(C)CC(=O)Nc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H22ClN3O2/c1-10-7-12(5-6-13(10)16)18-15(21)9-19(4)11(2)8-14(20)17-3/h5-7,11H,8-9H2,1-4H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyADUIJNHLIBAKPY-NSHDSACASA-N
MW311.81 g/mol
LogP2.04
Rot. Bonds6

About (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide

(3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide (PubChem CID 124749263) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide
PubChem CID124749263
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name(3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide
SMILESCNC(=O)C[C@H](C)N(C)CC(=O)Nc1ccc(Cl)c(C)c1
InChIInChI=1S/C15H22ClN3O2/c1-10-7-12(5-6-13(10)16)18-15(21)9-19(4)11(2)8-14(20)17-3/h5-7,11H,8-9H2,1-4H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeyADUIJNHLIBAKPY-NSHDSACASA-N
XLogP2.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706053
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
N-(4-bromo-3-methylphenyl)-2-[methyl-[(2S)-1-methylsulfanylpropan-2-yl]amino]acetamide
CID 95773145
N-(4-chloro-3-methylphenyl)-2-[methyl(thian-4-yl)amino]acetamide
CID 91843440
3-bromo-N-(4-chloro-3-methylphenyl)propanamide
CID 82110631
1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
CID 178164527
2-[1-hydroxypropan-2-yl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 115772236
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263033
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-ethyl-N-methylbutanamide
CID 112791638
(3S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl-methylamino]-N-methylbutanamide
CID 99938179
N-(3,4-dichlorophenyl)-2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 9198085
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide?
The IUPAC name of (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide (CID 124749263) is (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide.
What is the SMILES notation for (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide?
The canonical SMILES for (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide is CNC(=O)C[C@H](C)N(C)CC(=O)Nc1ccc(Cl)c(C)c1.
What is the InChIKey of (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide?
The InChIKey is ADUIJNHLIBAKPY-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-10-7-12(5-6-13(10)16)18-15(21)9-19(4)11(2)8-14(20)17-3/h5-7,11H,8-9H2,1-4H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide?
(3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide has a molecular weight of 311.81 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chloro-3-methylanilino)-2-oxoethyl]-methylamino]-N-methylbutanamide is sourced from PubChem (CID 124749263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).