(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide

C28H47N3O3 — CID 68708164

IUPAC(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide
SMILESCCOCCC[C@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1
InChIInChI=1S/C28H47N3O3/c1-3-34-19-11-17-28(33,24-14-8-5-9-15-24)25-16-10-18-31(22-25)27(32)30-26(21-29-2)20-23-12-6-4-7-13-23/h5,8-9,14-15,23,25-26,29,33H,3-4,6-7,10-13,16-22H2,1-2H3,(H,30,32)/t25-,26?,28+/m1/s1
InChIKeyQYNZYNVSBPDWLN-FKKPLYEASA-N
MW473.70 g/mol
LogP4.67
Rot. Bonds12

About (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide

(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide (PubChem CID 68708164) has the molecular formula C28H47N3O3 and a molecular weight of 473.70 g/mol. Its IUPAC name is (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide
PubChem CID68708164
Molecular FormulaC28H47N3O3
Molecular Weight473.70 g/mol
Exact Mass473.36
IUPAC Name(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide
SMILESCCOCCC[C@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1
InChIInChI=1S/C28H47N3O3/c1-3-34-19-11-17-28(33,24-14-8-5-9-15-24)25-16-10-18-31(22-25)27(32)30-26(21-29-2)20-23-12-6-4-7-13-23/h5,8-9,14-15,23,25-26,29,33H,3-4,6-7,10-13,16-22H2,1-2H3,(H,30,32)/t25-,26?,28+/m1/s1
InChIKeyQYNZYNVSBPDWLN-FKKPLYEASA-N
XLogP4.67
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68709423
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide
CID 67191636
(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(2,3-difluorophenyl)-5-ethoxy-1-hydroxypentyl]piperidine-1-carboxamide
CID 90710655
3-[1-(3-chloro-2-fluorophenyl)-5-ethoxy-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191978
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 11584044
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
CID 11555687
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(1S)-1-hydroxy-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
CID 67192556
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 67191912
3-[5-amino-1-(3-chlorophenyl)-1-hydroxy-5-oxopentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68714483
(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67190797
(3S)-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-fluoro-5-methoxy-1-phenylpentyl]piperidine-1-carboxamide
CID 91564151
(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191579

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide (CID 68708164) is (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide is CCOCCC[C@](O)(c1ccccc1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1.
What is the InChIKey of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide?
The InChIKey is QYNZYNVSBPDWLN-FKKPLYEASA-N. The full InChI is InChI=1S/C28H47N3O3/c1-3-34-19-11-17-28(33,24-14-8-5-9-15-24)25-16-10-18-31(22-25)27(32)30-26(21-29-2)20-23-12-6-4-7-13-23/h5,8-9,14-15,23,25-26,29,33H,3-4,6-7,10-13,16-22H2,1-2H3,(H,30,32)/t25-,26?,28+/m1/s1.
What are the key properties of (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide?
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide has a molecular weight of 473.70 g/mol, XLogP of 4.67, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide is sourced from PubChem (CID 68708164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).