molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide

C34H46N2O4 — CID 142142222

IUPACmolecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCOCC(NC(=O)[C@H]1CCCC[C@@H]1c1ccc(CN(C)C(C)(C)c2ccccc2)cc1)c1cccc(OCO)c1.[H][H]
InChIInChI=1S/C34H44N2O4.H2/c1-34(2,28-12-6-5-7-13-28)36(3)22-25-17-19-26(20-18-25)30-15-8-9-16-31(30)33(38)35-32(23-39-4)27-11-10-14-29(21-27)40-24-37;/h5-7,10-14,17-21,30-32,37H,8-9,15-16,22-24H2,1-4H3,(H,35,38);1H/t30-,31+,32?;/m1./s1
InChIKeyZOCIPJZEKDBZNU-WBIQXHDKSA-N
MW546.75 g/mol
LogP6.41
Rot. Bonds12

About molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide

molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 142142222) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namemolecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide
PubChem CID142142222
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Namemolecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide
SMILESCOCC(NC(=O)[C@H]1CCCC[C@@H]1c1ccc(CN(C)C(C)(C)c2ccccc2)cc1)c1cccc(OCO)c1.[H][H]
InChIInChI=1S/C34H44N2O4.H2/c1-34(2,28-12-6-5-7-13-28)36(3)22-25-17-19-26(20-18-25)30-15-8-9-16-31(30)33(38)35-32(23-39-4)27-11-10-14-29(21-27)40-24-37;/h5-7,10-14,17-21,30-32,37H,8-9,15-16,22-24H2,1-4H3,(H,35,38);1H/t30-,31+,32?;/m1./s1
InChIKeyZOCIPJZEKDBZNU-WBIQXHDKSA-N
XLogP6.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-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

Related Compounds

trans-(1S,2S)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90904357
cis-methyl (1S,2R)-2-[3-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxylate
CID 139995963
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 59111406
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10279296
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)-4-fluoroanilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111400
methyl-[[4-[(1S,2S)-2-[[(1S)-1-phenylethyl]carbamoyl]cyclohexyl]phenyl]methyl]-(2-phenylpropan-2-yl)azanium chloride
CID 159407663
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111393
cis-(1S,2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 86595093
N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 20600941
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(2-hydroxyethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 10143102
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 163918401
N-[2-methoxy-1-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 123567569

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide (CID 142142222) is molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide is COCC(NC(=O)[C@H]1CCCC[C@@H]1c1ccc(CN(C)C(C)(C)c2ccccc2)cc1)c1cccc(OCO)c1.[H][H].
What is the InChIKey of molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
The InChIKey is ZOCIPJZEKDBZNU-WBIQXHDKSA-N. The full InChI is InChI=1S/C34H44N2O4.H2/c1-34(2,28-12-6-5-7-13-28)36(3)22-25-17-19-26(20-18-25)30-15-8-9-16-31(30)33(38)35-32(23-39-4)27-11-10-14-29(21-27)40-24-37;/h5-7,10-14,17-21,30-32,37H,8-9,15-16,22-24H2,1-4H3,(H,35,38);1H/t30-,31+,32?;/m1./s1.
What are the key properties of molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide?
molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 546.75 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;trans-(1S,2S)-N-[1-[3-(hydroxymethoxy)phenyl]-2-methoxyethyl]-2-[4-[[methyl(2-phenylpropan-2-yl)amino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142142222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).