[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride

C18H25Cl3N6O2 — CID 146029985

IUPAC[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NC(=O)OCc1cccc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C18H22N6O2.3ClH/c19-17(20)22-18(25)26-13-14-4-3-5-15(12-14)23-8-10-24(11-9-23)16-6-1-2-7-21-16;;;/h1-7,12H,8-11,13H2,(H4,19,20,22,25);3*1H
InChIKeyGHHBAMWOJAWBPO-UHFFFAOYSA-N
MW463.80 g/mol
LogP2.58
Rot. Bonds4

About [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride

[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride (PubChem CID 146029985) has the molecular formula C18H25Cl3N6O2 and a molecular weight of 463.80 g/mol. Its IUPAC name is [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride.

Molecular Properties

Compound Name[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride
PubChem CID146029985
Molecular FormulaC18H25Cl3N6O2
Molecular Weight463.80 g/mol
Exact Mass462.11
IUPAC Name[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NC(=O)OCc1cccc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C18H22N6O2.3ClH/c19-17(20)22-18(25)26-13-14-4-3-5-15(12-14)23-8-10-24(11-9-23)16-6-1-2-7-21-16;;;/h1-7,12H,8-11,13H2,(H4,19,20,22,25);3*1H
InChIKeyGHHBAMWOJAWBPO-UHFFFAOYSA-N
XLogP2.58
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride?
The IUPAC name of [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride (CID 146029985) is [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride.
What is the SMILES notation for [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride?
The canonical SMILES for [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride is Cl.Cl.Cl.NC(N)=NC(=O)OCc1cccc(N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride?
The InChIKey is GHHBAMWOJAWBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.3ClH/c19-17(20)22-18(25)26-13-14-4-3-5-15(12-14)23-8-10-24(11-9-23)16-6-1-2-7-21-16;;;/h1-7,12H,8-11,13H2,(H4,19,20,22,25);3*1H.
What are the key properties of [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride?
[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride has a molecular weight of 463.80 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride is sourced from PubChem (CID 146029985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).