butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate

C24H27N3O3 — CID 4987941

IUPACbutyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O3/c1-2-3-17-30-22(28)20-11-7-8-12-21(20)26-23(29)27-15-13-24(18-25,14-16-27)19-9-5-4-6-10-19/h4-12H,2-3,13-17H2,1H3,(H,26,29)
InChIKeyYTDLNPLLEZYKIQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.73
Rot. Bonds6

About butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate

butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate (PubChem CID 4987941) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
PubChem CID4987941
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namebutyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O3/c1-2-3-17-30-22(28)20-11-7-8-12-21(20)26-23(29)27-15-13-24(18-25,14-16-27)19-9-5-4-6-10-19/h4-12H,2-3,13-17H2,1H3,(H,26,29)
InChIKeyYTDLNPLLEZYKIQ-UHFFFAOYSA-N
XLogP4.73
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
4-cyano-N-naphthalen-1-yl-4-phenylpiperidine-1-carboxamide
CID 4576172
4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3488591
4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682
butyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3854777
butyl 2-[[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995979
butyl 2-[[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 3757261
N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide
CID 3822406
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate?
The IUPAC name of butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate (CID 4987941) is butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate?
The canonical SMILES for butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate?
The InChIKey is YTDLNPLLEZYKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-17-30-22(28)20-11-7-8-12-21(20)26-23(29)27-15-13-24(18-25,14-16-27)19-9-5-4-6-10-19/h4-12H,2-3,13-17H2,1H3,(H,26,29).
What are the key properties of butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate?
butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate has a molecular weight of 405.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-cyano-4-phenylpiperidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 4987941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).