N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine

C31H32N2O4 — CID 23794044

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine
SMILESCOc1cc(CN(CCCc2ccccc2)Cc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H32N2O4/c1-36-31-21-28(17-18-30(31)37-24-26-12-6-3-7-13-26)23-32(19-9-15-25-10-4-2-5-11-25)22-27-14-8-16-29(20-27)33(34)35/h2-8,10-14,16-18,20-21H,9,15,19,22-24H2,1H3
InChIKeyONMIESHTYALEFN-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.82
Rot. Bonds13

About N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 23794044) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine
PubChem CID23794044
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine
SMILESCOc1cc(CN(CCCc2ccccc2)Cc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H32N2O4/c1-36-31-21-28(17-18-30(31)37-24-26-12-6-3-7-13-26)23-32(19-9-15-25-10-4-2-5-11-25)22-27-14-8-16-29(20-27)33(34)35/h2-8,10-14,16-18,20-21H,9,15,19,22-24H2,1H3
InChIKeyONMIESHTYALEFN-UHFFFAOYSA-N
XLogP6.82
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine 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

N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 42705090
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23881077
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
ethyl 3-[benzyl-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 3541865
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-nitro-N-(2-pyridin-2-ylethyl)benzamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 161396856
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine (CID 23794044) is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine is COc1cc(CN(CCCc2ccccc2)Cc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is ONMIESHTYALEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-36-31-21-28(17-18-30(31)37-24-26-12-6-3-7-13-26)23-32(19-9-15-25-10-4-2-5-11-25)22-27-14-8-16-29(20-27)33(34)35/h2-8,10-14,16-18,20-21H,9,15,19,22-24H2,1H3.
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine?
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 496.61 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-[(3-nitrophenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 23794044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).