(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride

C20H30Cl2N4O3 — CID 120815454

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)ccc1OCc1cnn(C)c1.Cl.Cl
InChIInChI=1S/C20H28N4O3.2ClH/c1-20(2)13-24(8-7-18(20)21)19(25)15-5-6-16(17(9-15)26-4)27-12-14-10-22-23(3)11-14;;/h5-6,9-11,18H,7-8,12-13,21H2,1-4H3;2*1H
InChIKeyKXAOEAUUWAOMBZ-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.05
Rot. Bonds5

About (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride (PubChem CID 120815454) has the molecular formula C20H30Cl2N4O3 and a molecular weight of 445.39 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
PubChem CID120815454
Molecular FormulaC20H30Cl2N4O3
Molecular Weight445.39 g/mol
Exact Mass444.17
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)C(C)(C)C2)ccc1OCc1cnn(C)c1.Cl.Cl
InChIInChI=1S/C20H28N4O3.2ClH/c1-20(2)13-24(8-7-18(20)21)19(25)15-5-6-16(17(9-15)26-4)27-12-14-10-22-23(3)11-14;;/h5-6,9-11,18H,7-8,12-13,21H2,1-4H3;2*1H
InChIKeyKXAOEAUUWAOMBZ-UHFFFAOYSA-N
XLogP3.05
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone
CID 127264738
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 120813913
2-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-methoxyphenoxy]-N-methylacetamide
CID 120814212
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 120819680
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120816214
(3-methoxy-4-phenylmethoxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905497
5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-N,N-diethyl-2-methoxybenzenesulfonamide
CID 120816050
[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782967
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 120815276
3-methoxy-N-[2-(methylamino)propyl]-4-[(1-methylpyrazol-4-yl)methoxy]benzamide
CID 120828179
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride (CID 120815454) is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride is COc1cc(C(=O)N2CCC(N)C(C)(C)C2)ccc1OCc1cnn(C)c1.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
The InChIKey is KXAOEAUUWAOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.2ClH/c1-20(2)13-24(8-7-18(20)21)19(25)15-5-6-16(17(9-15)26-4)27-12-14-10-22-23(3)11-14;;/h5-6,9-11,18H,7-8,12-13,21H2,1-4H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride has a molecular weight of 445.39 g/mol, XLogP of 3.05, 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)-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120815454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).