(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride

C14H21Cl2N3O2 — CID 119747283

IUPAC(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc(Cl)cc1.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-9(2)7-12(16)14(20)17-8-13(19)18-11-5-3-10(15)4-6-11;/h3-6,9,12H,7-8,16H2,1-2H3,(H,17,20)(H,18,19);1H/t12-;/m0./s1
InChIKeyBKNRZTPOPORNMR-YDALLXLXSA-N
MW334.25 g/mol
LogP2.19
Rot. Bonds6

About (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride (PubChem CID 119747283) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
PubChem CID119747283
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc(Cl)cc1.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-9(2)7-12(16)14(20)17-8-13(19)18-11-5-3-10(15)4-6-11;/h3-6,9,12H,7-8,16H2,1-2H3,(H,17,20)(H,18,19);1H/t12-;/m0./s1
InChIKeyBKNRZTPOPORNMR-YDALLXLXSA-N
XLogP2.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119723637
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
(2S)-2-amino-N-[[4-(butanoylamino)phenyl]methyl]-4-methylpentanamide
CID 119723638
(2S)-2-amino-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4-methylpentanamide
CID 119885345
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
(2S)-N-[2-(4-acetamidophenyl)ethyl]-2-amino-4-methylpentanamide
CID 119755566
1-(2-acetyl-4-methylpentyl)-3-(4-chlorophenyl)urea
CID 158191515
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride (CID 119747283) is (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc(Cl)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride?
The InChIKey is BKNRZTPOPORNMR-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20ClN3O2.ClH/c1-9(2)7-12(16)14(20)17-8-13(19)18-11-5-3-10(15)4-6-11;/h3-6,9,12H,7-8,16H2,1-2H3,(H,17,20)(H,18,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride has a molecular weight of 334.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-chloroanilino)-2-oxoethyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119747283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).