1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride

C21H31Cl3N6O2 — CID 67267228

IUPAC1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride
SMILESCC(=O)N1CCN(c2ccc(CCc3cccc(CN(N)C(N)=O)c3)nc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H28N6O2.3ClH/c1-16(28)25-9-11-26(12-10-25)20-8-7-19(24-14-20)6-5-17-3-2-4-18(13-17)15-27(23)21(22)29;;;/h2-4,7-8,13-14H,5-6,9-12,15,23H2,1H3,(H2,22,29);3*1H
InChIKeyULIKLENHNSCQOC-UHFFFAOYSA-N
MW505.88 g/mol
LogP2.56
Rot. Bonds6

About 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride

1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride (PubChem CID 67267228) has the molecular formula C21H31Cl3N6O2 and a molecular weight of 505.88 g/mol. Its IUPAC name is 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride.

Molecular Properties

Compound Name1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride
PubChem CID67267228
Molecular FormulaC21H31Cl3N6O2
Molecular Weight505.88 g/mol
Exact Mass504.16
IUPAC Name1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride
SMILESCC(=O)N1CCN(c2ccc(CCc3cccc(CN(N)C(N)=O)c3)nc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H28N6O2.3ClH/c1-16(28)25-9-11-26(12-10-25)20-8-7-19(24-14-20)6-5-17-3-2-4-18(13-17)15-27(23)21(22)29;;;/h2-4,7-8,13-14H,5-6,9-12,15,23H2,1H3,(H2,22,29);3*1H
InChIKeyULIKLENHNSCQOC-UHFFFAOYSA-N
XLogP2.56
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]-aminocarbamic acid
CID 141250268
[4-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl 2-aminoacetate
CID 58181358
1-[4-[6-[2-[5-[amino(ethyl)amino]thiophen-2-yl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 174614522
1-[4-[6-[2-[5-(3-hydroxypropyl)thiophen-3-yl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181239
1-[4-[6-(2,2-dimethylpropyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 135157721
2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate
CID 67267295
ethane;[4-[2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methanamine
CID 143901704
5-(4-acetylpiperazin-1-yl)-N-benzyl-N-methylpyridine-2-carboxamide
CID 109187351
[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate
CID 91363189
tert-butyl 4-[6-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67029992
1-[4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83131846

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride?
The IUPAC name of 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride (CID 67267228) is 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride.
What is the SMILES notation for 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride?
The canonical SMILES for 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride is CC(=O)N1CCN(c2ccc(CCc3cccc(CN(N)C(N)=O)c3)nc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride?
The InChIKey is ULIKLENHNSCQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.3ClH/c1-16(28)25-9-11-26(12-10-25)20-8-7-19(24-14-20)6-5-17-3-2-4-18(13-17)15-27(23)21(22)29;;;/h2-4,7-8,13-14H,5-6,9-12,15,23H2,1H3,(H2,22,29);3*1H.
What are the key properties of 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride?
1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride has a molecular weight of 505.88 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]phenyl]methyl]-1-aminourea;trihydrochloride is sourced from PubChem (CID 67267228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).