(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride

C20H27Cl2N3O — CID 120819968

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCC(N)C(C)(C)C2)c(C)n1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H26ClN3O.ClH/c1-13-10-17(14(2)24(13)16-7-5-6-15(21)11-16)19(25)23-9-8-18(22)20(3,4)12-23;/h5-7,10-11,18H,8-9,12,22H2,1-4H3;1H
InChIKeyDTUGTCOYEQNZTI-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.37
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride (PubChem CID 120819968) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
PubChem CID120819968
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCC(N)C(C)(C)C2)c(C)n1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C20H26ClN3O.ClH/c1-13-10-17(14(2)24(13)16-7-5-6-15(21)11-16)19(25)23-9-8-18(22)20(3,4)12-23;/h5-7,10-11,18H,8-9,12,22H2,1-4H3;1H
InChIKeyDTUGTCOYEQNZTI-UHFFFAOYSA-N
XLogP4.37
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 120820413
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 120816019
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-dichlorophenyl)methanone
CID 120817946
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methanone
CID 120819381
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 120820060
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dichlorophenyl)methanone;hydrochloride
CID 120816240
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-4-fluorophenyl)methanone
CID 120820405

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride (CID 120819968) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride is Cc1cc(C(=O)N2CCC(N)C(C)(C)C2)c(C)n1-c1cccc(Cl)c1.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride?
The InChIKey is DTUGTCOYEQNZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O.ClH/c1-13-10-17(14(2)24(13)16-7-5-6-15(21)11-16)19(25)23-9-8-18(22)20(3,4)12-23;/h5-7,10-11,18H,8-9,12,22H2,1-4H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride has a molecular weight of 396.36 g/mol, XLogP of 4.37, 2 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)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120819968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).