ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate

C22H27N3O4 — CID 113108045

IUPACethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccccc2OC)CC1
InChIInChI=1S/C22H27N3O4/c1-3-29-21(26)18-9-5-6-10-19(18)23-22(27)25-14-12-24(13-15-25)16-17-8-4-7-11-20(17)28-2/h4-11H,3,12-16H2,1-2H3,(H,23,27)
InChIKeyJPDTXIDMGGIRGI-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.22
Rot. Bonds6

About ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate

ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 113108045) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID113108045
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccccc2OC)CC1
InChIInChI=1S/C22H27N3O4/c1-3-29-21(26)18-9-5-6-10-19(18)23-22(27)25-14-12-24(13-15-25)16-17-8-4-7-11-20(17)28-2/h4-11H,3,12-16H2,1-2H3,(H,23,27)
InChIKeyJPDTXIDMGGIRGI-UHFFFAOYSA-N
XLogP3.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-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

methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107758
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3750382
N-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184642
methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 2206454
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
N-(2-methoxyphenyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109273
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
N-(2,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 6464385
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119876135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 113108045) is ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCN(Cc2ccccc2OC)CC1.
What is the InChIKey of ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is JPDTXIDMGGIRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-29-21(26)18-9-5-6-10-19(18)23-22(27)25-14-12-24(13-15-25)16-17-8-4-7-11-20(17)28-2/h4-11H,3,12-16H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate?
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113108045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).