methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate

C18H24ClN3O4 — CID 113008037

IUPACmethyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C18H24ClN3O4/c1-11(2)20-18(25)22-8-6-12(7-9-22)16(23)21-15-10-13(17(24)26-3)4-5-14(15)19/h4-5,10-12H,6-9H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyGEWHYMSPPMAOAO-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.90
Rot. Bonds4

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

methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 113008037) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID113008037
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Namemethyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C18H24ClN3O4/c1-11(2)20-18(25)22-8-6-12(7-9-22)16(23)21-15-10-13(17(24)26-3)4-5-14(15)19/h4-5,10-12H,6-9H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyGEWHYMSPPMAOAO-UHFFFAOYSA-N
XLogP2.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
methyl 4-chloro-3-[[2-(3-methylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140447
methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149474
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
4-N-(2-methylphenyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 113006099
4-N-(4-methoxyphenyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 46428723

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate (CID 113008037) is methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CCN(C(=O)NC(C)C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is GEWHYMSPPMAOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-11(2)20-18(25)22-8-6-12(7-9-22)16(23)21-15-10-13(17(24)26-3)4-5-14(15)19/h4-5,10-12H,6-9H2,1-3H3,(H,20,25)(H,21,23).
What are the key properties of methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 381.86 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 113008037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).