[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride

C15H22ClN3O4 — CID 119593304

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-10(16)11-4-3-7-17(9-11)15(19)13-8-12(22-2)5-6-14(13)18(20)21;/h5-6,8,10-11H,3-4,7,9,16H2,1-2H3;1H
InChIKeyXVLKWVQBBATDFU-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.22
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119593304) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
PubChem CID119593304
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-10(16)11-4-3-7-17(9-11)15(19)13-8-12(22-2)5-6-14(13)18(20)21;/h5-6,8,10-11H,3-4,7,9,16H2,1-2H3;1H
InChIKeyXVLKWVQBBATDFU-UHFFFAOYSA-N
XLogP2.22
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride 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

[3-(1-aminoethyl)piperidin-1-yl]-[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 119593949
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119595513
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
[3-(1-aminoethyl)piperidin-1-yl]-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 119593887
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride (CID 119593304) is [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride is COc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(C(C)N)C2)c1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is XVLKWVQBBATDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c1-10(16)11-4-3-7-17(9-11)15(19)13-8-12(22-2)5-6-14(13)18(20)21;/h5-6,8,10-11H,3-4,7,9,16H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119593304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).