methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate

C19H27N3O3 — CID 113104639

IUPACmethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-25-18(23)15-7-9-16(10-8-15)20-19(24)22-13-11-21(12-14-22)17-5-3-2-4-6-17/h7-10,17H,2-6,11-14H2,1H3,(H,20,24)
InChIKeyQQIOPNBBQPCSCW-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.96
Rot. Bonds3

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

methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 113104639) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
PubChem CID113104639
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-25-18(23)15-7-9-16(10-8-15)20-19(24)22-13-11-21(12-14-22)17-5-3-2-4-6-17/h7-10,17H,2-6,11-14H2,1H3,(H,20,24)
InChIKeyQQIOPNBBQPCSCW-UHFFFAOYSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
N-(4-aminophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 62369641
N-(4-bromophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185073
4-cyclopropyl-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 47455403
N-(4-acetamidophenyl)-4-cyclopropylpiperazine-1-carboxamide
CID 113103473
4-cyclopropyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 47455397
4-cyclopentyl-N-(3,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 86986929
methyl 4-[[(3R)-1-cycloheptylpiperidin-3-yl]carbamoylamino]benzoate
CID 42393817
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
N-(3-acetamidophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86987867
4-cycloheptyl-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 113110513

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate (CID 113104639) is methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is QQIOPNBBQPCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-25-18(23)15-7-9-16(10-8-15)20-19(24)22-13-11-21(12-14-22)17-5-3-2-4-6-17/h7-10,17H,2-6,11-14H2,1H3,(H,20,24).
What are the key properties of methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate?
methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 345.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclohexylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 113104639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).