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

C17H27ClN4O3 — CID 120774908

IUPAC3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
SMILESCc1c(NC(=O)CCN2CCC(N)C(C)(C)C2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-12-13(5-4-6-14(12)21(23)24)19-16(22)8-10-20-9-7-15(18)17(2,3)11-20;/h4-6,15H,7-11,18H2,1-3H3,(H,19,22);1H
InChIKeyUJIQRLNBTXFDAE-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.71
Rot. Bonds5

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

3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride (PubChem CID 120774908) has the molecular formula C17H27ClN4O3 and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
PubChem CID120774908
Molecular FormulaC17H27ClN4O3
Molecular Weight370.88 g/mol
Exact Mass370.18
IUPAC Name3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
SMILESCc1c(NC(=O)CCN2CCC(N)C(C)(C)C2)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C17H26N4O3.ClH/c1-12-13(5-4-6-14(12)21(23)24)19-16(22)8-10-20-9-7-15(18)17(2,3)11-20;/h4-6,15H,7-11,18H2,1-3H3,(H,19,22);1H
InChIKeyUJIQRLNBTXFDAE-UHFFFAOYSA-N
XLogP2.71
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
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

3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
CID 120776285
3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 119919127
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-phenylpropanamide
CID 120774507
(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680909
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(4-bromophenyl)propanamide;hydrochloride
CID 120774162
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953906

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride (CID 120774908) is 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride is Cc1c(NC(=O)CCN2CCC(N)C(C)(C)C2)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
The InChIKey is UJIQRLNBTXFDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.ClH/c1-12-13(5-4-6-14(12)21(23)24)19-16(22)8-10-20-9-7-15(18)17(2,3)11-20;/h4-6,15H,7-11,18H2,1-3H3,(H,19,22);1H.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride?
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride is sourced from PubChem (CID 120774908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).