(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride

C15H22ClN3O5 — CID 119592495

IUPAC(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)C(C)C2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C15H21N3O5.ClH/c1-9-8-17(5-4-11(9)16)15(19)10-6-13(22-2)14(23-3)7-12(10)18(20)21;/h6-7,9,11H,4-5,8,16H2,1-3H3;1H
InChIKeyNMJGZPHKZIGSLZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP1.84
Rot. Bonds4

About (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride

(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119592495) has the molecular formula C15H22ClN3O5 and a molecular weight of 359.81 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
PubChem CID119592495
Molecular FormulaC15H22ClN3O5
Molecular Weight359.81 g/mol
Exact Mass359.12
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)C(C)C2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C15H21N3O5.ClH/c1-9-8-17(5-4-11(9)16)15(19)10-6-13(22-2)14(23-3)7-12(10)18(20)21;/h6-7,9,11H,4-5,8,16H2,1-3H3;1H
InChIKeyNMJGZPHKZIGSLZ-UHFFFAOYSA-N
XLogP1.84
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
(4-amino-3-methylpiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119592557
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
(4-amino-3-methylpiperidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 79880599
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(4-amino-3-methylpiperidin-1-yl)-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119592562
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride (CID 119592495) is (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride is COc1cc(C(=O)N2CCC(N)C(C)C2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is NMJGZPHKZIGSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5.ClH/c1-9-8-17(5-4-11(9)16)15(19)10-6-13(22-2)14(23-3)7-12(10)18(20)21;/h6-7,9,11H,4-5,8,16H2,1-3H3;1H.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 359.81 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119592495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).