1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

C22H30ClN3O4 — CID 120781865

IUPAC1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc(CN2CCC(N)C(C)(C)C2)cc1OCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-22(2)15-24(11-10-21(22)23)13-17-6-9-19(28-3)20(12-17)29-14-16-4-7-18(8-5-16)25(26)27;/h4-9,12,21H,10-11,13-15,23H2,1-3H3;1H
InChIKeyDFDMIIWZPXKJOR-UHFFFAOYSA-N
MW435.95 g/mol
LogP4.16
Rot. Bonds7

About 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120781865) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120781865
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc(CN2CCC(N)C(C)(C)C2)cc1OCc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-22(2)15-24(11-10-21(22)23)13-17-6-9-19(28-3)20(12-17)29-14-16-4-7-18(8-5-16)25(26)27;/h4-9,12,21H,10-11,13-15,23H2,1-3H3;1H
InChIKeyDFDMIIWZPXKJOR-UHFFFAOYSA-N
XLogP4.16
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 54.16
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

1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120781422
5-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-2-methoxyphenol
CID 120781423
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
1-[(3-ethoxy-4-propoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781441
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
3,3-dimethyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 120776218
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
CID 120776285
1-[(3,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781581
1-[(4-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782053

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120781865) is 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is COc1ccc(CN2CCC(N)C(C)(C)C2)cc1OCc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is DFDMIIWZPXKJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.ClH/c1-22(2)15-24(11-10-21(22)23)13-17-6-9-19(28-3)20(12-17)29-14-16-4-7-18(8-5-16)25(26)27;/h4-9,12,21H,10-11,13-15,23H2,1-3H3;1H.
What are the key properties of 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120781865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).