N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine

C24H34ClN7 — CID 142450185

IUPACN-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine
SMILESC1CCNC1.[H]/N=C/c1ncc(N2CCN(C=C)CC2)nc1NC(C)c1ccc(C)cc1Cl
InChIInChI=1S/C20H25ClN6.C4H9N/c1-4-26-7-9-27(10-8-26)19-13-23-18(12-22)20(25-19)24-15(3)16-6-5-14(2)11-17(16)21;1-2-4-5-3-1/h4-6,11-13,15,22H,1,7-10H2,2-3H3,(H,24,25);5H,1-4H2/b22-12+;
InChIKeyFSMVHIINUODJJD-RSRKELGKSA-N
MW456.04 g/mol
LogP4.24
Rot. Bonds6

About N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine

N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine (PubChem CID 142450185) has the molecular formula C24H34ClN7 and a molecular weight of 456.04 g/mol. Its IUPAC name is N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine
PubChem CID142450185
Molecular FormulaC24H34ClN7
Molecular Weight456.04 g/mol
Exact Mass455.26
IUPAC NameN-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine
SMILESC1CCNC1.[H]/N=C/c1ncc(N2CCN(C=C)CC2)nc1NC(C)c1ccc(C)cc1Cl
InChIInChI=1S/C20H25ClN6.C4H9N/c1-4-26-7-9-27(10-8-26)19-13-23-18(12-22)20(25-19)24-15(3)16-6-5-14(2)11-17(16)21;1-2-4-5-3-1/h4-6,11-13,15,22H,1,7-10H2,2-3H3,(H,24,25);5H,1-4H2/b22-12+;
InChIKeyFSMVHIINUODJJD-RSRKELGKSA-N
XLogP4.24
TPSA80.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.04
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine?
The IUPAC name of N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine (CID 142450185) is N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine.
What is the SMILES notation for N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine?
The canonical SMILES for N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine is C1CCNC1.[H]/N=C/c1ncc(N2CCN(C=C)CC2)nc1NC(C)c1ccc(C)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine?
The InChIKey is FSMVHIINUODJJD-RSRKELGKSA-N. The full InChI is InChI=1S/C20H25ClN6.C4H9N/c1-4-26-7-9-27(10-8-26)19-13-23-18(12-22)20(25-19)24-15(3)16-6-5-14(2)11-17(16)21;1-2-4-5-3-1/h4-6,11-13,15,22H,1,7-10H2,2-3H3,(H,24,25);5H,1-4H2/b22-12+;.
What are the key properties of N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine?
N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine has a molecular weight of 456.04 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-methylphenyl)ethyl]-6-(4-ethenylpiperazin-1-yl)-3-methanimidoylpyrazin-2-amine;pyrrolidine is sourced from PubChem (CID 142450185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).