methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C20H21ClN2O4 — CID 108962747

IUPACmethyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O4/c1-20(2,18(25)22-12-14-6-4-5-7-16(14)21)19(26)23-15-10-8-13(9-11-15)17(24)27-3/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyBAMOIINUMBLMEC-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108962747) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108962747
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O4/c1-20(2,18(25)22-12-14-6-4-5-7-16(14)21)19(26)23-15-10-8-13(9-11-15)17(24)27-3/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyBAMOIINUMBLMEC-UHFFFAOYSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[(2-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 7585238
N-(3-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962718
N-[(2-chlorophenyl)methyl]-N'-(2-methoxyethyl)-2,2-dimethylpropanediamide
CID 108959459
methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108961919
N-(3,4-dichlorophenyl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962989
N-[(2-chlorophenyl)methyl]-N'-(2,6-difluorophenyl)-2,2-dimethylpropanediamide
CID 108962767
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
N-(3-chloro-4-methylphenyl)-N'-[(2-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108962953
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638
[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropyl] N-(4-chlorophenyl)carbamate
CID 139916496
N-[(2-chlorophenyl)methyl]-2,2-dimethyl-N'-pentylpropanediamide
CID 108962686

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108962747) is methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)NCc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is BAMOIINUMBLMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-20(2,18(25)22-12-14-6-4-5-7-16(14)21)19(26)23-15-10-8-13(9-11-15)17(24)27-3/h4-11H,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 388.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-chlorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108962747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).