(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride

C21H36Cl2N4O — CID 120817158

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCC(N)C(C)(C)C3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H34N4O.2ClH/c1-16(2)23-11-13-24(14-12-23)18-7-5-17(6-8-18)20(26)25-10-9-19(22)21(3,4)15-25;;/h5-8,16,19H,9-15,22H2,1-4H3;2*1H
InChIKeyMYVPKQYINMNTEA-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.26
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride (PubChem CID 120817158) has the molecular formula C21H36Cl2N4O and a molecular weight of 431.45 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
PubChem CID120817158
Molecular FormulaC21H36Cl2N4O
Molecular Weight431.45 g/mol
Exact Mass430.23
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCC(N)C(C)(C)C3)cc2)CC1.Cl.Cl
InChIInChI=1S/C21H34N4O.2ClH/c1-16(2)23-11-13-24(14-12-23)18-7-5-17(6-8-18)20(26)25-10-9-19(22)21(3,4)15-25;;/h5-8,16,19H,9-15,22H2,1-4H3;2*1H
InChIKeyMYVPKQYINMNTEA-UHFFFAOYSA-N
XLogP3.26
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-ethylpiperazin-1-yl)phenyl]methanone;dihydrochloride
CID 120819644
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone
CID 120817657
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)benzamide
CID 120815235
(3-aminopiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 119381756
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120820264
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]-3-propan-2-ylurea;hydrochloride
CID 120814203
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120814562
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride
CID 119664634
1-[[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylurea;hydrochloride
CID 120815264
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride (CID 120817158) is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride is CC(C)N1CCN(c2ccc(C(=O)N3CCC(N)C(C)(C)C3)cc2)CC1.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
The InChIKey is MYVPKQYINMNTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.2ClH/c1-16(2)23-11-13-24(14-12-23)18-7-5-17(6-8-18)20(26)25-10-9-19(22)21(3,4)15-25;;/h5-8,16,19H,9-15,22H2,1-4H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride has a molecular weight of 431.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120817158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).