(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride

C21H30Cl2N4O — CID 119878601

IUPAC(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCN(CCN1CCN(C(=O)c2cccc(N)c2)CC1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-23(17-18-6-3-2-4-7-18)10-11-24-12-14-25(15-13-24)21(26)19-8-5-9-20(22)16-19;;/h2-9,16H,10-15,17,22H2,1H3;2*1H
InChIKeyIUGPJQKAJHFTOU-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.00
Rot. Bonds6

About (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119878601) has the molecular formula C21H30Cl2N4O and a molecular weight of 425.40 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119878601
Molecular FormulaC21H30Cl2N4O
Molecular Weight425.40 g/mol
Exact Mass424.18
IUPAC Name(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCN(CCN1CCN(C(=O)c2cccc(N)c2)CC1)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C21H28N4O.2ClH/c1-23(17-18-6-3-2-4-7-18)10-11-24-12-14-25(15-13-24)21(26)19-8-5-9-20(22)16-19;;/h2-9,16H,10-15,17,22H2,1H3;2*1H
InChIKeyIUGPJQKAJHFTOU-UHFFFAOYSA-N
XLogP3.00
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
2-(4-aminophenyl)-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]ethanone
CID 119878570
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-phenylethanone
CID 119878564
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
(4-amino-2-chlorophenyl)-[4-[2-[ethyl(methyl)amino]ethyl]piperazin-1-yl]methanone
CID 166676837

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 119878601) is (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride is CN(CCN1CCN(C(=O)c2cccc(N)c2)CC1)Cc1ccccc1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is IUGPJQKAJHFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.2ClH/c1-23(17-18-6-3-2-4-7-18)10-11-24-12-14-25(15-13-24)21(26)19-8-5-9-20(22)16-19;;/h2-9,16H,10-15,17,22H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 425.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119878601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).