3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine

C23H31N3O3 — CID 170865873

IUPAC3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccccc1C1CCN(c2ccc(CCCN(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H31N3O3/c1-24(2)14-6-7-18-10-11-21(22(17-18)26(27)28)25-15-12-19(13-16-25)20-8-4-5-9-23(20)29-3/h4-5,8-11,17,19H,6-7,12-16H2,1-3H3
InChIKeyQIVVCZZIEMTEQB-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.48
Rot. Bonds8

About 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine

3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine (PubChem CID 170865873) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
PubChem CID170865873
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
SMILESCOc1ccccc1C1CCN(c2ccc(CCCN(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H31N3O3/c1-24(2)14-6-7-18-10-11-21(22(17-18)26(27)28)25-15-12-19(13-16-25)20-8-4-5-9-23(20)29-3/h4-5,8-11,17,19H,6-7,12-16H2,1-3H3
InChIKeyQIVVCZZIEMTEQB-UHFFFAOYSA-N
XLogP4.48
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.48
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'}

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Related Compounds

1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
CID 168591757
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
CID 168555318
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
5-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91535849
(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 6081278
3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
CID 170872760
3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 170866225
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine (CID 170865873) is 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine is COc1ccccc1C1CCN(c2ccc(CCCN(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is QIVVCZZIEMTEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-24(2)14-6-7-18-10-11-21(22(17-18)26(27)28)25-15-12-19(13-16-25)20-8-4-5-9-23(20)29-3/h4-5,8-11,17,19H,6-7,12-16H2,1-3H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine?
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 397.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170865873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).