6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine

C19H29ClN6O — CID 123202332

IUPAC6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine
SMILESCOC(CCc1cc2nc(N)c(N)nc2cc1CCCl)N1CCN(C)CC1
InChIInChI=1S/C19H29ClN6O/c1-25-7-9-26(10-8-25)17(27-2)4-3-13-11-15-16(12-14(13)5-6-20)24-19(22)18(21)23-15/h11-12,17H,3-10H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyCKKSGXXYJKMFRQ-UHFFFAOYSA-N
MW392.94 g/mol
LogP1.73
Rot. Bonds7

About 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine

6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine (PubChem CID 123202332) has the molecular formula C19H29ClN6O and a molecular weight of 392.94 g/mol. Its IUPAC name is 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine
PubChem CID123202332
Molecular FormulaC19H29ClN6O
Molecular Weight392.94 g/mol
Exact Mass392.21
IUPAC Name6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine
SMILESCOC(CCc1cc2nc(N)c(N)nc2cc1CCCl)N1CCN(C)CC1
InChIInChI=1S/C19H29ClN6O/c1-25-7-9-26(10-8-25)17(27-2)4-3-13-11-15-16(12-14(13)5-6-20)24-19(22)18(21)23-15/h11-12,17H,3-10H2,1-2H3,(H2,21,23)(H2,22,24)
InChIKeyCKKSGXXYJKMFRQ-UHFFFAOYSA-N
XLogP1.73
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.94
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine?
The IUPAC name of 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine (CID 123202332) is 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine?
The canonical SMILES for 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine is COC(CCc1cc2nc(N)c(N)nc2cc1CCCl)N1CCN(C)CC1.
What is the InChIKey of 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine?
The InChIKey is CKKSGXXYJKMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6O/c1-25-7-9-26(10-8-25)17(27-2)4-3-13-11-15-16(12-14(13)5-6-20)24-19(22)18(21)23-15/h11-12,17H,3-10H2,1-2H3,(H2,21,23)(H2,22,24).
What are the key properties of 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine?
6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine has a molecular weight of 392.94 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-7-[3-methoxy-3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 123202332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).