trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide

C32H40N2O — CID 90904357

About trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide

trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 90904357) has the molecular formula C32H40N2O and a molecular weight of 468.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
• PubChem CID: 90904357
• Molecular Formula: C32H40N2O
• Molecular Weight: 468.69 g/mol
• Exact Mass: 468.31
• IUPAC Name: trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
• SMILES: C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1cccc(CN(C)C(C)(C)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C32H40N2O/c1-24(26-15-7-5-8-16-26)33-31(35)30-21-12-11-20-29(30)27-17-13-14-25(22-27)23-34(4)32(2,3)28-18-9-6-10-19-28/h5-10,13-19,22,24,29-30H,11-12,20-21,23H2,1-4H3,(H,33,35)/t24-,29+,30-/m0/s1
• InChIKey: YALGWZCMTMABOE-NSQMQTOTSA-N
• XLogP: 7.20
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.69
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide (CID 90904357) is trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide is C[C@H](NC(=O)[C@H]1CCCC[C@@H]1c1cccc(CN(C)C(C)(C)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?

The InChIKey is YALGWZCMTMABOE-NSQMQTOTSA-N. The full InChI is InChI=1S/C32H40N2O/c1-24(26-15-7-5-8-16-26)33-31(35)30-21-12-11-20-29(30)27-17-13-14-25(22-27)23-34(4)32(2,3)28-18-9-6-10-19-28/h5-10,13-19,22,24,29-30H,11-12,20-21,23H2,1-4H3,(H,33,35)/t24-,29+,30-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?

trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 468.69 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90904357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).