(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide

C23H36N4O2 — CID 92995666

IUPAC(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)NCCN2CCCC2)C[C@H](c2ccccc2)C1
InChIInChI=1S/C23H36N4O2/c1-2-3-11-25-23(29)27-17-20(19-9-5-4-6-10-19)16-21(18-27)22(28)24-12-15-26-13-7-8-14-26/h4-6,9-10,20-21H,2-3,7-8,11-18H2,1H3,(H,24,28)(H,25,29)/t20-,21+/m0/s1
InChIKeyHOCZJKRAVBLSFU-LEWJYISDSA-N
MW400.57 g/mol
LogP2.81
Rot. Bonds8

About (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide

(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide (PubChem CID 92995666) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide
PubChem CID92995666
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)NCCN2CCCC2)C[C@H](c2ccccc2)C1
InChIInChI=1S/C23H36N4O2/c1-2-3-11-25-23(29)27-17-20(19-9-5-4-6-10-19)16-21(18-27)22(28)24-12-15-26-13-7-8-14-26/h4-6,9-10,20-21H,2-3,7-8,11-18H2,1H3,(H,24,28)(H,25,29)/t20-,21+/m0/s1
InChIKeyHOCZJKRAVBLSFU-LEWJYISDSA-N
XLogP2.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-diethyl-5-phenylpiperidine-1,3-dicarboxamide
CID 42865414
1-N-butyl-5-(3,4-dimethoxyphenyl)-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 42865453
3-N-cyclopropyl-1-N-ethyl-5-phenylpiperidine-1,3-dicarboxamide
CID 42865415
1-benzoyl-N-ethyl-5-phenylpiperidine-3-carboxamide
CID 46065014
(3R,5S)-1-benzoyl-N-ethyl-5-phenylpiperidine-3-carboxamide
CID 92994765
(3R,5S)-1-N-butyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 93000799
4-(2-hydroxyethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperazine-1-carboxamide
CID 121495919
1-N-ethyl-5-phenyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 42865475
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(2-phenoxyacetyl)-5-phenylpiperidine-3-carboxamide
CID 42869320
(3R,5R)-1-[(2-fluorophenyl)methyl]-5-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 92996048
(3R,5S)-1-[(2-fluorophenyl)methyl]-5-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 92996047
(3R)-3-N-butyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900294

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide?
The IUPAC name of (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide (CID 92995666) is (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide is CCCCNC(=O)N1C[C@H](C(=O)NCCN2CCCC2)C[C@H](c2ccccc2)C1.
What is the InChIKey of (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide?
The InChIKey is HOCZJKRAVBLSFU-LEWJYISDSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-2-3-11-25-23(29)27-17-20(19-9-5-4-6-10-19)16-21(18-27)22(28)24-12-15-26-13-7-8-14-26/h4-6,9-10,20-21H,2-3,7-8,11-18H2,1H3,(H,24,28)(H,25,29)/t20-,21+/m0/s1.
What are the key properties of (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide?
(3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide has a molecular weight of 400.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-N-butyl-5-phenyl-3-N-(2-pyrrolidin-1-ylethyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 92995666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).