N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide

About N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide

N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide (PubChem CID 68705192) has the molecular formula C29H49N3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide
PubChem CID	68705192
Molecular Formula	C29H49N3O3
Molecular Weight	487.73 g/mol
Exact Mass	487.38
IUPAC Name	N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide
SMILES	CNC[C@H](CC1CCCCC1)NC(=O)N1CCCC(C)(C(O)(CCCCOC)c2ccccc2)C1
InChI	InChI=1S/C29H49N3O3/c1-28(29(34,18-10-11-20-35-3)25-15-8-5-9-16-25)17-12-19-32(23-28)27(33)31-26(22-30-2)21-24-13-6-4-7-14-24/h5,8-9,15-16,24,26,30,34H,4,6-7,10-14,17-23H2,1-3H3,(H,31,33)/t26-,28?,29?/m0/s1
InChIKey	MDPXMYBSTPGUAG-AJEDYCGISA-N
XLogP	5.06
TPSA	73.83 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	12
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide (CID 68705192) is N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCCC(C)(C(O)(CCCCOC)c2ccccc2)C1.

What is the InChIKey of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide?

The InChIKey is MDPXMYBSTPGUAG-AJEDYCGISA-N. The full InChI is InChI=1S/C29H49N3O3/c1-28(29(34,18-10-11-20-35-3)25-15-8-5-9-16-25)17-12-19-32(23-28)27(33)31-26(22-30-2)21-24-13-6-4-7-14-24/h5,8-9,15-16,24,26,30,34H,4,6-7,10-14,17-23H2,1-3H3,(H,31,33)/t26-,28?,29?/m0/s1.

What are the key properties of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide?

N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide has a molecular weight of 487.73 g/mol, XLogP of 5.06, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 68705192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).