(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride

C17H27Cl2N3O — CID 120641373

IUPAC(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(N2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C17H25N3O.2ClH/c1-13-4-5-14(18)12-16(13)17(21)20-10-6-15(7-11-20)19-8-2-3-9-19;;/h4-5,12,15H,2-3,6-11,18H2,1H3;2*1H
InChIKeyGHJRRVYYMCIGFJ-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.12
Rot. Bonds2

About (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride

(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride (PubChem CID 120641373) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
PubChem CID120641373
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCC(N2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C17H25N3O.2ClH/c1-13-4-5-14(18)12-16(13)17(21)20-10-6-15(7-11-20)19-8-2-3-9-19;;/h4-5,12,15H,2-3,6-11,18H2,1H3;2*1H
InChIKeyGHJRRVYYMCIGFJ-UHFFFAOYSA-N
XLogP3.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168605
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 120645207
(5-amino-2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63168260
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
(4-aminophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119842939
N-[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 120623742
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 120642745
1-(5-amino-2-methylbenzoyl)-N-propylpiperidine-4-carboxamide
CID 120619834
4-methyl-N-(2-methylphenyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56550836

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride (CID 120641373) is (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride is Cc1ccc(N)cc1C(=O)N1CCC(N2CCCC2)CC1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride?
The InChIKey is GHJRRVYYMCIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2ClH/c1-13-4-5-14(18)12-16(13)17(21)20-10-6-15(7-11-20)19-8-2-3-9-19;;/h4-5,12,15H,2-3,6-11,18H2,1H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride?
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride has a molecular weight of 360.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120641373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).