methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate

C21H30N2O4 — CID 60608356

IUPACmethyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
SMILESCCCCCCNC(=O)C1CCCN(C(=O)c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C21H30N2O4/c1-3-4-5-6-13-22-19(24)18-8-7-14-23(15-18)20(25)16-9-11-17(12-10-16)21(26)27-2/h9-12,18H,3-8,13-15H2,1-2H3,(H,22,24)
InChIKeyYIBLPWOJMYUCKZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.02
Rot. Bonds8

About methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate

methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate (PubChem CID 60608356) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
PubChem CID60608356
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
SMILESCCCCCCNC(=O)C1CCCN(C(=O)c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C21H30N2O4/c1-3-4-5-6-13-22-19(24)18-8-7-14-23(15-18)20(25)16-9-11-17(12-10-16)21(26)27-2/h9-12,18H,3-8,13-15H2,1-2H3,(H,22,24)
InChIKeyYIBLPWOJMYUCKZ-UHFFFAOYSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]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

1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
N-[3-(2-methoxyethoxy)propyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 51114268
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 46384493
N-hexyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 74627325
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
methyl 3-(butylcarbamoyl)piperidine-1-carboxylate
CID 110754259
1-(4-butoxy-3-methoxybenzoyl)-N-propylpiperidine-3-carboxamide
CID 49403077
(3S)-N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729196
1-(4-fluorobenzoyl)-N-[4-(4-fluorophenoxy)butyl]piperidine-3-carboxamide
CID 55461620
(3S)-N-pentyl-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 7296485
1-(4-fluorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78854856
1-(4-methoxybenzoyl)-N-pentylpiperidine-4-carboxamide
CID 113005591

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate (CID 60608356) is methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate is CCCCCCNC(=O)C1CCCN(C(=O)c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate?
The InChIKey is YIBLPWOJMYUCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-4-5-6-13-22-19(24)18-8-7-14-23(15-18)20(25)16-9-11-17(12-10-16)21(26)27-2/h9-12,18H,3-8,13-15H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate?
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate has a molecular weight of 374.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 60608356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).