2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

C15H20ClN3O2 — CID 95292352

IUPAC2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-10(2)15(3,9-17)19-14(21)7-18-13-6-11(8-20)4-5-12(13)16/h4-6,10,18,20H,7-8H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyVXYFGJZWJBPIIN-OAHLLOKOSA-N
MW309.80 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 95292352) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID95292352
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-10(2)15(3,9-17)19-14(21)7-18-13-6-11(8-20)4-5-12(13)16/h4-6,10,18,20H,7-8H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyVXYFGJZWJBPIIN-OAHLLOKOSA-N
XLogP2.30
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroanilino)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 43015934
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 51883684
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7744021
2-(2-acetamido-4,5-difluoroanilino)-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95282516
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
CID 51726807
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylanilino)acetamide
CID 94183956
2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 22104897
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-fluoroanilino)acetamide
CID 51727361
2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 110923536
N-(1-cyano-1-cyclopropylethyl)-2-(2,5-dichloroanilino)acetamide
CID 43015950
N-(3-acetylphenyl)-2-[2-chloro-5-(hydroxymethyl)anilino]acetamide
CID 110923541
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (CID 95292352) is 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is VXYFGJZWJBPIIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-10(2)15(3,9-17)19-14(21)7-18-13-6-11(8-20)4-5-12(13)16/h4-6,10,18,20H,7-8H2,1-3H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 309.80 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 95292352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).