(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride

C17H27Cl2N3O — CID 119947355

IUPAC(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C17H25N3O.2ClH/c18-16-7-3-2-6-15(16)17(21)20-11-8-14(13-20)12-19-9-4-1-5-10-19;;/h2-3,6-7,14H,1,4-5,8-13,18H2;2*1H
InChIKeyIFGGOFDOOYKBNV-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.06
Rot. Bonds3

About (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119947355) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119947355
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)N1CCC(CN2CCCCC2)C1
InChIInChI=1S/C17H25N3O.2ClH/c18-16-7-3-2-6-15(16)17(21)20-11-8-14(13-20)12-19-9-4-1-5-10-19;;/h2-3,6-7,14H,1,4-5,8-13,18H2;2*1H
InChIKeyIFGGOFDOOYKBNV-UHFFFAOYSA-N
XLogP3.06
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.06
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

(2-aminophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60959685
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119946751
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
(2-bromophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776073
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
2-[1-(2-aminobenzoyl)piperidin-3-yl]acetic acid
CID 55105002
3-[1-(2-aminobenzoyl)piperidin-3-yl]propanamide;hydrochloride
CID 119945100
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
1-[[1-(2-aminobenzoyl)piperidin-4-yl]methyl]piperidin-2-one
CID 119945615
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520
(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119947130

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride (CID 119947355) is (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)N1CCC(CN2CCCCC2)C1.
What is the InChIKey of (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is IFGGOFDOOYKBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2ClH/c18-16-7-3-2-6-15(16)17(21)20-11-8-14(13-20)12-19-9-4-1-5-10-19;;/h2-3,6-7,14H,1,4-5,8-13,18H2;2*1H.
What are the key properties of (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 360.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119947355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).