methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate

C18H25N3O3 — CID 113104448

IUPACmethyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C18H25N3O3/c1-24-17(22)14-5-4-6-15(13-14)19-18(23)21-11-9-20(10-12-21)16-7-2-3-8-16/h4-6,13,16H,2-3,7-12H2,1H3,(H,19,23)
InChIKeyKQOWEDVBNMSEQS-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.57
Rot. Bonds3

About methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate

methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 113104448) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
PubChem CID113104448
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(C3CCCC3)CC2)c1
InChIInChI=1S/C18H25N3O3/c1-24-17(22)14-5-4-6-15(13-14)19-18(23)21-11-9-20(10-12-21)16-7-2-3-8-16/h4-6,13,16H,2-3,7-12H2,1H3,(H,19,23)
InChIKeyKQOWEDVBNMSEQS-UHFFFAOYSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
CID 113104639
N-(3-acetamidophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86987867
N-[3-[acetyl(methyl)amino]phenyl]-4-cyclopentylpiperazine-1-carboxamide
CID 71984770
4-cyclopentyl-N-(3,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 86986929
methyl 3-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carbonyl]amino]benzoate
CID 23140589
methyl 3-[[4-(3-methoxypropyl)piperazine-1-carbonyl]amino]benzoate
CID 113105249
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118779622
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
N-[3-(cyclopropylcarbamoyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 154742561
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
methyl 3-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107903

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate (CID 113104448) is methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(C3CCCC3)CC2)c1.
What is the InChIKey of methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is KQOWEDVBNMSEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-17(22)14-5-4-6-15(13-14)19-18(23)21-11-9-20(10-12-21)16-7-2-3-8-16/h4-6,13,16H,2-3,7-12H2,1H3,(H,19,23).
What are the key properties of methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate?
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 331.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 113104448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).