(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride

C21H29Cl2N3O — CID 119875254

IUPAC(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-23(15-17-6-3-2-4-7-17)16-18-10-12-24(13-11-18)21(25)19-8-5-9-20(22)14-19;;/h2-9,14,18H,10-13,15-16,22H2,1H3;2*1H
InChIKeyYZOYABDQKZXFSZ-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.10
Rot. Bonds5

About (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119875254) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
PubChem CID119875254
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-23(15-17-6-3-2-4-7-17)16-18-10-12-24(13-11-18)21(25)19-8-5-9-20(22)14-19;;/h2-9,14,18H,10-13,15-16,22H2,1H3;2*1H
InChIKeyYZOYABDQKZXFSZ-UHFFFAOYSA-N
XLogP4.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.10
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

(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119878601
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
(3-aminophenyl)-(4-ethylpiperidin-1-yl)methanone;hydrochloride
CID 119741661
(3-aminophenyl)-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 119895929
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
CID 119875253
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
[4-[(dimethylamino)methyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 54986051
[1-(3-aminobenzoyl)piperidin-4-yl]-phenylmethanone
CID 119699757
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride (CID 119875254) is (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride is CN(Cc1ccccc1)CC1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is YZOYABDQKZXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-23(15-17-6-3-2-4-7-17)16-18-10-12-24(13-11-18)21(25)19-8-5-9-20(22)14-19;;/h2-9,14,18H,10-13,15-16,22H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119875254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).