methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride

C13H18Cl2N2O3 — CID 119789369

IUPACmethyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CNC(=O)c1ccc(N)cc1Cl.Cl
InChIInChI=1S/C13H17ClN2O3.ClH/c1-13(2,12(18)19-3)7-16-11(17)9-5-4-8(15)6-10(9)14;/h4-6H,7,15H2,1-3H3,(H,16,17);1H
InChIKeyTYXWXNNUIUCHQB-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.27
Rot. Bonds4

About methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride

methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 119789369) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
PubChem CID119789369
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Namemethyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)CNC(=O)c1ccc(N)cc1Cl.Cl
InChIInChI=1S/C13H17ClN2O3.ClH/c1-13(2,12(18)19-3)7-16-11(17)9-5-4-8(15)6-10(9)14;/h4-6H,7,15H2,1-3H3,(H,16,17);1H
InChIKeyTYXWXNNUIUCHQB-UHFFFAOYSA-N
XLogP2.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-chloro-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 119709087
methyl 3-[(5-amino-2-methylbenzoyl)amino]-2,2-dimethylpropanoate
CID 120633675
4-amino-2-chloro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 110464984
4-amino-2-chloro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79552037
4-amino-2-chloro-N-(1-methoxy-2-methylpropan-2-yl)benzamide;hydrochloride
CID 119760977
4-amino-2-chloro-N-ethylbenzamide;hydrochloride
CID 47000809
methyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
CID 119789399
4-amino-2-chloro-N-(1-methoxy-2-methylpropan-2-yl)benzamide
CID 115738829
methyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2,2-dimethylpropanoate
CID 119789400
4-amino-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzamide
CID 103812552
5-amino-2-chloro-N-(2,2-dimethylpropyl)benzamide
CID 61166278
4-amino-2-chloro-N-(2-ethylbutyl)benzamide
CID 115738201

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride (CID 119789369) is methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)CNC(=O)c1ccc(N)cc1Cl.Cl.
What is the InChIKey of methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is TYXWXNNUIUCHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3.ClH/c1-13(2,12(18)19-3)7-16-11(17)9-5-4-8(15)6-10(9)14;/h4-6H,7,15H2,1-3H3,(H,16,17);1H.
What are the key properties of methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride?
methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 321.20 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2-chlorobenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 119789369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).