(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone

C21H25N3O5 — CID 120815106

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCC(N)C(C)(C)C2)cc1
InChIInChI=1S/C21H25N3O5/c1-21(2)13-23(11-10-19(21)22)20(25)17-12-14(24(26)27)4-9-18(17)29-16-7-5-15(28-3)6-8-16/h4-9,12,19H,10-11,13,22H2,1-3H3
InChIKeyHTDCWIBDOSSDJJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.60
Rot. Bonds5

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone (PubChem CID 120815106) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
PubChem CID120815106
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCC(N)C(C)(C)C2)cc1
InChIInChI=1S/C21H25N3O5/c1-21(2)13-23(11-10-19(21)22)20(25)17-12-14(24(26)27)4-9-18(17)29-16-7-5-15(28-3)6-8-16/h4-9,12,19H,10-11,13,22H2,1-3H3
InChIKeyHTDCWIBDOSSDJJ-UHFFFAOYSA-N
XLogP3.60
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.60
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-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 119520828
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 56518506
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
CID 120815805
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 120816532
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone;hydrochloride
CID 120816531
[2-(4-methoxyphenoxy)-5-nitrophenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398826
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4-methoxybenzenesulfonamide
CID 120816046
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120816896

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone (CID 120815106) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone is COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)N2CCC(N)C(C)(C)C2)cc1.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
The InChIKey is HTDCWIBDOSSDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-21(2)13-23(11-10-19(21)22)20(25)17-12-14(24(26)27)4-9-18(17)29-16-7-5-15(28-3)6-8-16/h4-9,12,19H,10-11,13,22H2,1-3H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone has a molecular weight of 399.45 g/mol, XLogP of 3.60, 5 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)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone is sourced from PubChem (CID 120815106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).