(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine

C22H36N6 — CID 142924861

IUPAC(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine
SMILESC/C=C\C1=C(C)N=C(N2CCN(C)CC2)/C(=C\CC)C(N2CCN(C)CC2)=N1
InChIInChI=1S/C22H36N6/c1-6-8-19-21(27-14-10-25(4)11-15-27)23-18(3)20(9-7-2)24-22(19)28-16-12-26(5)13-17-28/h7-9H,6,10-17H2,1-5H3/b9-7-,19-8+
InChIKeyHEPWKRXLUSZLEJ-DJFIPANJSA-N
MW384.57 g/mol
LogP2.44
Rot. Bonds2

About (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine

(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine (PubChem CID 142924861) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine.

Molecular Properties

Compound Name(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine
PubChem CID142924861
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine
SMILESC/C=C\C1=C(C)N=C(N2CCN(C)CC2)/C(=C\CC)C(N2CCN(C)CC2)=N1
InChIInChI=1S/C22H36N6/c1-6-8-19-21(27-14-10-25(4)11-15-27)23-18(3)20(9-7-2)24-22(19)28-16-12-26(5)13-17-28/h7-9H,6,10-17H2,1-5H3/b9-7-,19-8+
InChIKeyHEPWKRXLUSZLEJ-DJFIPANJSA-N
XLogP2.44
TPSA37.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methylbenzene-6-id-1-yl)-1-(4-methylpiperazin-1-yl)-N-phenylmethanimine;yttrium
CID 58613249
ethane;3-ethenyl-7-methyl-2-(4-methylpiperazin-1-yl)-6H-cyclohepta[b]pyridine
CID 143957809
1-(4-ethylpiperazin-1-yl)-N-(3-fluorobenzene-6-id-1-yl)-1-phenylmethanimine;uranium(2+)
CID 163961870
3-ethenyl-7-methyl-2-(4-methylpiperazin-1-yl)-6H-cyclohepta[b]pyridine
CID 143957810

Frequently Asked Questions

What is the IUPAC name of (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine?
The IUPAC name of (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine (CID 142924861) is (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine.
What is the SMILES notation for (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine?
The canonical SMILES for (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine is C/C=C\C1=C(C)N=C(N2CCN(C)CC2)/C(=C\CC)C(N2CCN(C)CC2)=N1.
What is the InChIKey of (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine?
The InChIKey is HEPWKRXLUSZLEJ-DJFIPANJSA-N. The full InChI is InChI=1S/C22H36N6/c1-6-8-19-21(27-14-10-25(4)11-15-27)23-18(3)20(9-7-2)24-22(19)28-16-12-26(5)13-17-28/h7-9H,6,10-17H2,1-5H3/b9-7-,19-8+.
What are the key properties of (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine?
(6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine has a molecular weight of 384.57 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methyl-5,7-bis(4-methylpiperazin-1-yl)-3-[(Z)-prop-1-enyl]-6-propylidene-1,4-diazepine is sourced from PubChem (CID 142924861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).