methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate

C21H25N3O4 — CID 45227955

IUPACmethyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCC(Nc2ccc(OC)cc2)C1
InChIInChI=1S/C21H25N3O4/c1-27-17-11-9-15(10-12-17)22-16-6-5-13-24(14-16)21(26)23-19-8-4-3-7-18(19)20(25)28-2/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3,(H,23,26)
InChIKeyOROOTDFXLNKHGP-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate

methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate (PubChem CID 45227955) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
PubChem CID45227955
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCC(Nc2ccc(OC)cc2)C1
InChIInChI=1S/C21H25N3O4/c1-27-17-11-9-15(10-12-17)22-16-6-5-13-24(14-16)21(26)23-19-8-4-3-7-18(19)20(25)28-2/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3,(H,23,26)
InChIKeyOROOTDFXLNKHGP-UHFFFAOYSA-N
XLogP3.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethoxyanilino)-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 71849001
(3R)-N-(2-chlorophenyl)-3-(3,5-dimethoxyanilino)piperidine-1-carboxamide
CID 96542823
1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 95724781
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)piperidine-1-carboxamide
CID 45245331
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
N-[2-(3-anilinopyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 56504081
4-methoxy-N-[2-[3-(methylamino)piperidine-1-carbonyl]phenyl]benzamide
CID 119493451
[3-(4-methoxyanilino)piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 56910760
N-[2-[(3R)-3-(4-methoxyanilino)piperidine-1-carbonyl]thiophen-3-yl]acetamide
CID 95727361
methyl 2-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
CID 23994751
1-benzofuran-2-yl-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]methanone
CID 42532487

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate (CID 45227955) is methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCCC(Nc2ccc(OC)cc2)C1.
What is the InChIKey of methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is OROOTDFXLNKHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-17-11-9-15(10-12-17)22-16-6-5-13-24(14-16)21(26)23-19-8-4-3-7-18(19)20(25)28-2/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate?
methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-methoxyanilino)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 45227955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).