3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid

C21H25N3O5 — CID 170872760

IUPAC3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
SMILESCOc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cc2C(N)CC(=O)O)CC1
InChIInChI=1S/C21H25N3O5/c1-29-20-5-3-2-4-16(20)14-8-10-23(11-9-14)19-7-6-15(24(27)28)12-17(19)18(22)13-21(25)26/h2-7,12,14,18H,8-11,13,22H2,1H3,(H,25,26)
InChIKeyIWQSFXXCAGBNPP-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.46
Rot. Bonds7

About 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid

3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid (PubChem CID 170872760) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
PubChem CID170872760
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid
SMILESCOc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cc2C(N)CC(=O)O)CC1
InChIInChI=1S/C21H25N3O5/c1-29-20-5-3-2-4-16(20)14-8-10-23(11-9-14)19-7-6-15(24(27)28)12-17(19)18(22)13-21(25)26/h2-7,12,14,18H,8-11,13,22H2,1H3,(H,25,26)
InChIKeyIWQSFXXCAGBNPP-UHFFFAOYSA-N
XLogP3.46
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]propan-1-ol
CID 170875036
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
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
(E)-3-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 6081278
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-nitroquinazoline;ethane;4-(2-methoxyphenyl)piperidine;propane
CID 144986111
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
CID 168555318
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
azanium 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-nitrobenzoate
CID 132797537

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid (CID 170872760) is 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid is COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])cc2C(N)CC(=O)O)CC1.
What is the InChIKey of 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid?
The InChIKey is IWQSFXXCAGBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-29-20-5-3-2-4-16(20)14-8-10-23(11-9-14)19-7-6-15(24(27)28)12-17(19)18(22)13-21(25)26/h2-7,12,14,18H,8-11,13,22H2,1H3,(H,25,26).
What are the key properties of 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid?
3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid has a molecular weight of 399.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-[4-(2-methoxyphenyl)piperidin-1-yl]-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 170872760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).