[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride

C15H22ClN3O4 — CID 119594599

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCCC(C(C)N)C2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-10(16)12-4-3-7-17(9-12)15(19)11-5-6-13(18(20)21)14(8-11)22-2;/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3;1H
InChIKeyCQCCGWMYWDQGPY-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.22
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride (PubChem CID 119594599) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
PubChem CID119594599
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCCC(C(C)N)C2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-10(16)12-4-3-7-17(9-12)15(19)11-5-6-13(18(20)21)14(8-11)22-2;/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3;1H
InChIKeyCQCCGWMYWDQGPY-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'}

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119595025
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119594083
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119594927
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride (CID 119594599) is [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride is COc1cc(C(=O)N2CCCC(C(C)N)C2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The InChIKey is CQCCGWMYWDQGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c1-10(16)12-4-3-7-17(9-12)15(19)11-5-6-13(18(20)21)14(8-11)22-2;/h5-6,8,10,12H,3-4,7,9,16H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-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]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119594599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).