methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate

C19H25ClN2O4 — CID 18155717

IUPACmethyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C19H25ClN2O4/c1-19(2,3)18(25)22-9-7-12(8-10-22)16(23)21-15-11-13(17(24)26-4)5-6-14(15)20/h5-6,11-12H,7-10H2,1-4H3,(H,21,23)
InChIKeyIAUFSXSMMIZRNB-UHFFFAOYSA-N
MW380.87 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate

methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 18155717) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID18155717
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Namemethyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C19H25ClN2O4/c1-19(2,3)18(25)22-9-7-12(8-10-22)16(23)21-15-11-13(17(24)26-4)5-6-14(15)20/h5-6,11-12H,7-10H2,1-4H3,(H,21,23)
InChIKeyIAUFSXSMMIZRNB-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
1-(2,2-dimethylpropanoyl)-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 17224280
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149474
N-(5-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224385
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
1-(4-tert-butylbenzoyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 126059758
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate (CID 18155717) is methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is IAUFSXSMMIZRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-19(2,3)18(25)22-9-7-12(8-10-22)16(23)21-15-11-13(17(24)26-4)5-6-14(15)20/h5-6,11-12H,7-10H2,1-4H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 380.87 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 18155717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).