3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride

C17H27ClN4O4 — CID 120776285

IUPAC3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C17H26N4O4.ClH/c1-17(2)11-20(8-6-15(17)18)9-7-16(22)19-13-5-4-12(21(23)24)10-14(13)25-3;/h4-5,10,15H,6-9,11,18H2,1-3H3,(H,19,22);1H
InChIKeyNCNLUSRWGBETMP-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.41
Rot. Bonds6

About 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride

3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride (PubChem CID 120776285) has the molecular formula C17H27ClN4O4 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
PubChem CID120776285
Molecular FormulaC17H27ClN4O4
Molecular Weight386.88 g/mol
Exact Mass386.17
IUPAC Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C17H26N4O4.ClH/c1-17(2)11-20(8-6-15(17)18)9-7-16(22)19-13-5-4-12(21(23)24)10-14(13)25-3;/h4-5,10,15H,6-9,11,18H2,1-3H3,(H,19,22);1H
InChIKeyNCNLUSRWGBETMP-UHFFFAOYSA-N
XLogP2.41
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.41
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-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538
3-(6-azaspiro[3.4]octan-6-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 99815045
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 120774908
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(4-bromophenyl)propanamide;hydrochloride
CID 120774162
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride (CID 120776285) is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride is COc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride?
The InChIKey is NCNLUSRWGBETMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4.ClH/c1-17(2)11-20(8-6-15(17)18)9-7-16(22)19-13-5-4-12(21(23)24)10-14(13)25-3;/h4-5,10,15H,6-9,11,18H2,1-3H3,(H,19,22);1H.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride?
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 120776285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).