4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol

C22H28N2O5 — CID 86885959

IUPAC4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
SMILESCOc1cccc(CN(Cc2ccc(OC)c([N+](=O)[O-])c2)C2CCC(O)CC2)c1
InChIInChI=1S/C22H28N2O5/c1-28-20-5-3-4-16(12-20)14-23(18-7-9-19(25)10-8-18)15-17-6-11-22(29-2)21(13-17)24(26)27/h3-6,11-13,18-19,25H,7-10,14-15H2,1-2H3
InChIKeyNYEWCANQAGSVNC-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.92
Rot. Bonds8

About 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol

4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol (PubChem CID 86885959) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
PubChem CID86885959
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
SMILESCOc1cccc(CN(Cc2ccc(OC)c([N+](=O)[O-])c2)C2CCC(O)CC2)c1
InChIInChI=1S/C22H28N2O5/c1-28-20-5-3-4-16(12-20)14-23(18-7-9-19(25)10-8-18)15-17-6-11-22(29-2)21(13-17)24(26)27/h3-6,11-13,18-19,25H,7-10,14-15H2,1-2H3
InChIKeyNYEWCANQAGSVNC-UHFFFAOYSA-N
XLogP3.92
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol 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

4-[(3-methoxyphenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 110929708
4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23734149
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
CID 112842490
4-[(3-methoxyphenyl)methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]cyclohexan-1-ol
CID 75496937
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761
N-(2,6-diethylphenyl)-2-[(4-hydroxycyclohexyl)-[(3-methoxyphenyl)methyl]amino]acetamide
CID 51133953
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
2-[[(4-methoxy-3-nitrophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 109397985
N-benzyl-N-cyclopropyl-4-methoxy-3-nitrobenzamide
CID 25486643
4-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 23818696

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol (CID 86885959) is 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol is COc1cccc(CN(Cc2ccc(OC)c([N+](=O)[O-])c2)C2CCC(O)CC2)c1.
What is the InChIKey of 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol?
The InChIKey is NYEWCANQAGSVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-20-5-3-4-16(12-20)14-23(18-7-9-19(25)10-8-18)15-17-6-11-22(29-2)21(13-17)24(26)27/h3-6,11-13,18-19,25H,7-10,14-15H2,1-2H3.
What are the key properties of 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol?
4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol has a molecular weight of 400.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86885959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).