(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide

C27H45N3O3 — CID 52945945

IUPAC(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
InChIInChI=1S/C27H45N3O3/c1-28-20-25(19-22-11-5-3-6-12-22)29-27(31)30-16-9-15-24(21-30)26(33-18-10-17-32-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-26,28H,3,5-6,9-12,15-21H2,1-2H3,(H,29,31)/t24-,25+,26+/m1/s1
InChIKeyVLAIFILYVFVDAN-ZNZIZOMTSA-N
MW459.68 g/mol
LogP4.76
Rot. Bonds12

About (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide

(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (PubChem CID 52945945) has the molecular formula C27H45N3O3 and a molecular weight of 459.68 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
PubChem CID52945945
Molecular FormulaC27H45N3O3
Molecular Weight459.68 g/mol
Exact Mass459.35
IUPAC Name(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
InChIInChI=1S/C27H45N3O3/c1-28-20-25(19-22-11-5-3-6-12-22)29-27(31)30-16-9-15-24(21-30)26(33-18-10-17-32-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-26,28H,3,5-6,9-12,15-21H2,1-2H3,(H,29,31)/t24-,25+,26+/m1/s1
InChIKeyVLAIFILYVFVDAN-ZNZIZOMTSA-N
XLogP4.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide (CID 52945945) is (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1.
What is the InChIKey of (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
The InChIKey is VLAIFILYVFVDAN-ZNZIZOMTSA-N. The full InChI is InChI=1S/C27H45N3O3/c1-28-20-25(19-22-11-5-3-6-12-22)29-27(31)30-16-9-15-24(21-30)26(33-18-10-17-32-2)23-13-7-4-8-14-23/h4,7-8,13-14,22,24-26,28H,3,5-6,9-12,15-21H2,1-2H3,(H,29,31)/t24-,25+,26+/m1/s1.
What are the key properties of (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide?
(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide has a molecular weight of 459.68 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 52945945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).