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

C19H31Cl2N3O — CID 120819698

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2cccc(CN3CCCC3)c2)CCC1N.Cl.Cl
InChIInChI=1S/C19H29N3O.2ClH/c1-19(2)14-22(11-8-17(19)20)18(23)16-7-5-6-15(12-16)13-21-9-3-4-10-21;;/h5-7,12,17H,3-4,8-11,13-14,20H2,1-2H3;2*1H
InChIKeyKTTNMURAELCGCO-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.33
Rot. Bonds3

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

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 120819698) has the molecular formula C19H31Cl2N3O and a molecular weight of 388.38 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID120819698
Molecular FormulaC19H31Cl2N3O
Molecular Weight388.38 g/mol
Exact Mass387.18
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2cccc(CN3CCCC3)c2)CCC1N.Cl.Cl
InChIInChI=1S/C19H29N3O.2ClH/c1-19(2)14-22(11-8-17(19)20)18(23)16-7-5-6-15(12-16)13-21-9-3-4-10-21;;/h5-7,12,17H,3-4,8-11,13-14,20H2,1-2H3;2*1H
InChIKeyKTTNMURAELCGCO-UHFFFAOYSA-N
XLogP3.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
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(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 120809683
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119486462
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N,N-dimethylbenzamide;hydrochloride
CID 120776525
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 120776448
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride (CID 120819698) is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride is CC1(C)CN(C(=O)c2cccc(CN3CCCC3)c2)CCC1N.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is KTTNMURAELCGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.2ClH/c1-19(2)14-22(11-8-17(19)20)18(23)16-7-5-6-15(12-16)13-21-9-3-4-10-21;;/h5-7,12,17H,3-4,8-11,13-14,20H2,1-2H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 388.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120819698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).