(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one

C30H43NO3 — CID 58246655

IUPAC(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one
SMILESCCOCCCO[C@@H](c1ccccc1)c1cccc(C(=O)C[C@H](CNC)CC2CCCCC2)c1
InChIInChI=1S/C30H43NO3/c1-3-33-18-11-19-34-30(26-14-8-5-9-15-26)28-17-10-16-27(22-28)29(32)21-25(23-31-2)20-24-12-6-4-7-13-24/h5,8-10,14-17,22,24-25,30-31H,3-4,6-7,11-13,18-21,23H2,1-2H3/t25-,30+/m1/s1
InChIKeyVUJFIINWSJNGBR-RNAHPLFWSA-N
MW465.68 g/mol
LogP6.60
Rot. Bonds15

About (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one

(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one (PubChem CID 58246655) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one
PubChem CID58246655
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Name(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one
SMILESCCOCCCO[C@@H](c1ccccc1)c1cccc(C(=O)C[C@H](CNC)CC2CCCCC2)c1
InChIInChI=1S/C30H43NO3/c1-3-33-18-11-19-34-30(26-14-8-5-9-15-26)28-17-10-16-27(22-28)29(32)21-25(23-31-2)20-24-12-6-4-7-13-24/h5,8-10,14-17,22,24-25,30-31H,3-4,6-7,11-13,18-21,23H2,1-2H3/t25-,30+/m1/s1
InChIKeyVUJFIINWSJNGBR-RNAHPLFWSA-N
XLogP6.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one with MolForge

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Related Compounds

N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
CID 67190776
(3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
CID 58246857
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-5-methoxy-1-phenylpentyl]benzamide
CID 67190814
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[3-ethoxypropoxy-(3-fluorophenyl)methyl]piperidine-1-carboxamide
CID 67190425
2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68726399
N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide
CID 67191387
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-ethoxypropoxy(phenyl)methyl]-3-methylcyclohexane-1-carboxamide
CID 59383001
(3R)-N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[3-ethoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67193802
3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide
CID 58246671
2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 25183940

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one?
The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one (CID 58246655) is (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one?
The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one is CCOCCCO[C@@H](c1ccccc1)c1cccc(C(=O)C[C@H](CNC)CC2CCCCC2)c1.
What is the InChIKey of (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one?
The InChIKey is VUJFIINWSJNGBR-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H43NO3/c1-3-33-18-11-19-34-30(26-14-8-5-9-15-26)28-17-10-16-27(22-28)29(32)21-25(23-31-2)20-24-12-6-4-7-13-24/h5,8-10,14-17,22,24-25,30-31H,3-4,6-7,11-13,18-21,23H2,1-2H3/t25-,30+/m1/s1.
What are the key properties of (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one?
(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one has a molecular weight of 465.68 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).