(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide

C15H19ClN4O — CID 61155642

IUPAC(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C15H19ClN4O/c1-15(2,3)13(17)14(21)19-11-6-4-5-10(16)12(11)20-8-7-18-9-20/h4-9,13H,17H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyNNLJIJXSPCVHQE-CYBMUJFWSA-N
MW306.80 g/mol
LogP2.84
Rot. Bonds3

About (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide (PubChem CID 61155642) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
PubChem CID61155642
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cccc(Cl)c1-n1ccnc1
InChIInChI=1S/C15H19ClN4O/c1-15(2,3)13(17)14(21)19-11-6-4-5-10(16)12(11)20-8-7-18-9-20/h4-9,13H,17H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyNNLJIJXSPCVHQE-CYBMUJFWSA-N
XLogP2.84
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)propanamide
CID 54991269
(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)pentanamide
CID 107568364
(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-4-methylpentanamide
CID 61155309
(2R)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-4-methylpentanamide
CID 104902699
2-(aminomethyl)-N-(3-chloro-2-imidazol-1-ylphenyl)-3-methylbutanamide
CID 65225410
(2R)-2-amino-N-(3-chloro-2-pyrazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 103929017
3-amino-4-(3-chloro-2-imidazol-1-ylanilino)-4-oxobutanoic acid
CID 64897235
N-(3-chloro-2-imidazol-1-ylphenyl)-2-(methylamino)acetamide
CID 43699248
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
4-chloro-N-(3-chloro-2-imidazol-1-ylphenyl)butanamide
CID 63307734
N-(3-chloro-2-imidazol-1-ylphenyl)-5-hydroxypentanamide
CID 79200005
N'-(3-chloro-2-imidazol-1-ylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide (CID 61155642) is (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1cccc(Cl)c1-n1ccnc1.
What is the InChIKey of (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
The InChIKey is NNLJIJXSPCVHQE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-15(2,3)13(17)14(21)19-11-6-4-5-10(16)12(11)20-8-7-18-9-20/h4-9,13H,17H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide has a molecular weight of 306.80 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 61155642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).