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

C16H24ClN3O5 — CID 120820362

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C16H23N3O5.ClH/c1-16(2)9-18(6-5-14(16)17)15(20)10-7-12(23-3)13(24-4)8-11(10)19(21)22;/h7-8,14H,5-6,9,17H2,1-4H3;1H
InChIKeyUKBCZTGZDLIKSA-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.23
Rot. Bonds4

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

(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride (PubChem CID 120820362) has the molecular formula C16H24ClN3O5 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
PubChem CID120820362
Molecular FormulaC16H24ClN3O5
Molecular Weight373.84 g/mol
Exact Mass373.14
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C16H23N3O5.ClH/c1-16(2)9-18(6-5-14(16)17)15(20)10-7-12(23-3)13(24-4)8-11(10)19(21)22;/h7-8,14H,5-6,9,17H2,1-4H3;1H
InChIKeyUKBCZTGZDLIKSA-UHFFFAOYSA-N
XLogP2.23
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.23
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

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120805838
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
CID 120809292
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-methoxynaphthalen-1-yl)methanone
CID 120814465

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride (CID 120820362) is (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride is COc1cc(C(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is UKBCZTGZDLIKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5.ClH/c1-16(2)9-18(6-5-14(16)17)15(20)10-7-12(23-3)13(24-4)8-11(10)19(21)22;/h7-8,14H,5-6,9,17H2,1-4H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 373.84 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120820362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).