(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride

C14H21Cl2N3O2 — CID 119271120

IUPAC(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-8(2)13(16)14(20)17-7-12(19)18-11-6-4-5-10(15)9(11)3;/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19);1H/t13-;/m0./s1
InChIKeyOWWRIOJBGWAWMH-ZOWNYOTGSA-N
MW334.25 g/mol
LogP2.11
Rot. Bonds5

About (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride (PubChem CID 119271120) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
PubChem CID119271120
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-8(2)13(16)14(20)17-7-12(19)18-11-6-4-5-10(15)9(11)3;/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19);1H/t13-;/m0./s1
InChIKeyOWWRIOJBGWAWMH-ZOWNYOTGSA-N
XLogP2.11
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119762097
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82963468
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]prop-2-enamide
CID 146150404
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 27676992
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-(2,3-dichlorophenyl)propanamide
CID 38926559
(2S)-2-amino-N-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82963467
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride (CID 119271120) is (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride is Cc1c(Cl)cccc1NC(=O)CNC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
The InChIKey is OWWRIOJBGWAWMH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H20ClN3O2.ClH/c1-8(2)13(16)14(20)17-7-12(19)18-11-6-4-5-10(15)9(11)3;/h4-6,8,13H,7,16H2,1-3H3,(H,17,20)(H,18,19);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride has a molecular weight of 334.25 g/mol, XLogP of 2.11, 5 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-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119271120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).