3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol

C21H27N3O4 — CID 170875036

IUPAC3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
SMILESCOc1ccccc1C1CCN(c2ccc(C(N)CCO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H27N3O4/c1-28-21-5-3-2-4-17(21)15-8-11-23(12-9-15)19-7-6-16(18(22)10-13-25)14-20(19)24(26)27/h2-7,14-15,18,25H,8-13,22H2,1H3
InChIKeyXOCMLQWCNXKUSC-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.37
Rot. Bonds7

About 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol

3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol (PubChem CID 170875036) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
PubChem CID170875036
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
SMILESCOc1ccccc1C1CCN(c2ccc(C(N)CCO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H27N3O4/c1-28-21-5-3-2-4-17(21)15-8-11-23(12-9-15)19-7-6-16(18(22)10-13-25)14-20(19)24(26)27/h2-7,14-15,18,25H,8-13,22H2,1H3
InChIKeyXOCMLQWCNXKUSC-UHFFFAOYSA-N
XLogP3.37
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-amino-3-(3-nitro-4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 170874629
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]guanidine
CID 168591757
3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N,N-dimethylpropan-1-amine
CID 170865873
3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
CID 170872760
1-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methyl]-2-phenylhydrazine
CID 169386634
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
CID 168555318
(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 6081278
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol?
The IUPAC name of 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol (CID 170875036) is 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol.
What is the SMILES notation for 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol?
The canonical SMILES for 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol is COc1ccccc1C1CCN(c2ccc(C(N)CCO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol?
The InChIKey is XOCMLQWCNXKUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-28-21-5-3-2-4-17(21)15-8-11-23(12-9-15)19-7-6-16(18(22)10-13-25)14-20(19)24(26)27/h2-7,14-15,18,25H,8-13,22H2,1H3.
What are the key properties of 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol?
3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol has a molecular weight of 385.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol is sourced from PubChem (CID 170875036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).