methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate

C20H29N3O3 — CID 113110616

IUPACmethyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)NC3CCCCCC3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-26-19(24)16-7-6-10-18(15-16)22-11-13-23(14-12-22)20(25)21-17-8-4-2-3-5-9-17/h6-7,10,15,17H,2-5,8-9,11-14H2,1H3,(H,21,25)
InChIKeyZQMSAFCQCZYEMD-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.03
Rot. Bonds3

About methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate

methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate (PubChem CID 113110616) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
PubChem CID113110616
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(C(=O)NC3CCCCCC3)CC2)c1
InChIInChI=1S/C20H29N3O3/c1-26-19(24)16-7-6-10-18(15-16)22-11-13-23(14-12-22)20(25)21-17-8-4-2-3-5-9-17/h6-7,10,15,17H,2-5,8-9,11-14H2,1H3,(H,21,25)
InChIKeyZQMSAFCQCZYEMD-UHFFFAOYSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]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 4-[4-(cyclopentylcarbamoyl)piperazin-1-yl]benzoate
CID 113104537
methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 35398766
N-cyclohexyl-4-phenylpiperazine-1-carboxamide
CID 858165
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
4-(3-cyanophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104573
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
methyl 3-[4-(butan-2-ylcarbamoyl)piperazin-1-yl]benzoate
CID 113104367
methyl 3-[4-(butylcarbamoyl)piperazin-1-yl]benzoate
CID 113103909
methyl 3-[4-[(2-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113513
N-cyclohexyl-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 4169539
methyl 3-(4-butanoylpiperazin-1-yl)benzoate
CID 113078437

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate (CID 113110616) is methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(C(=O)NC3CCCCCC3)CC2)c1.
What is the InChIKey of methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate?
The InChIKey is ZQMSAFCQCZYEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-26-19(24)16-7-6-10-18(15-16)22-11-13-23(14-12-22)20(25)21-17-8-4-2-3-5-9-17/h6-7,10,15,17H,2-5,8-9,11-14H2,1H3,(H,21,25).
What are the key properties of methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate?
methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate has a molecular weight of 359.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cycloheptylcarbamoyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113110616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).