2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine

C32H44ClN5 — CID 145292872

IUPAC2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine
SMILESC=C(CCC)N1CCN(C)CC1.C=Cc1ccc2c(Cl)cc(-c3ccc(C(C)(N)CN(C)C)cc3)nc2c1
InChIInChI=1S/C22H24ClN3.C10H20N2/c1-5-15-6-11-18-19(23)13-20(25-21(18)12-15)16-7-9-17(10-8-16)22(2,24)14-26(3)4;1-4-5-10(2)12-8-6-11(3)7-9-12/h5-13H,1,14,24H2,2-4H3;2,4-9H2,1,3H3
InChIKeyLUTCTRNYKVXDJF-UHFFFAOYSA-N
MW534.19 g/mol
LogP6.48
Rot. Bonds8

About 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine

2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine (PubChem CID 145292872) has the molecular formula C32H44ClN5 and a molecular weight of 534.19 g/mol. Its IUPAC name is 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine.

Molecular Properties

Compound Name2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine
PubChem CID145292872
Molecular FormulaC32H44ClN5
Molecular Weight534.19 g/mol
Exact Mass533.33
IUPAC Name2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine
SMILESC=C(CCC)N1CCN(C)CC1.C=Cc1ccc2c(Cl)cc(-c3ccc(C(C)(N)CN(C)C)cc3)nc2c1
InChIInChI=1S/C22H24ClN3.C10H20N2/c1-5-15-6-11-18-19(23)13-20(25-21(18)12-15)16-7-9-17(10-8-16)22(2,24)14-26(3)4;1-4-5-10(2)12-8-6-11(3)7-9-12/h5-13H,1,14,24H2,2-4H3;2,4-9H2,1,3H3
InChIKeyLUTCTRNYKVXDJF-UHFFFAOYSA-N
XLogP6.48
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine?
The IUPAC name of 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine (CID 145292872) is 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine.
What is the SMILES notation for 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine?
The canonical SMILES for 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine is C=C(CCC)N1CCN(C)CC1.C=Cc1ccc2c(Cl)cc(-c3ccc(C(C)(N)CN(C)C)cc3)nc2c1.
What is the InChIKey of 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine?
The InChIKey is LUTCTRNYKVXDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3.C10H20N2/c1-5-15-6-11-18-19(23)13-20(25-21(18)12-15)16-7-9-17(10-8-16)22(2,24)14-26(3)4;1-4-5-10(2)12-8-6-11(3)7-9-12/h5-13H,1,14,24H2,2-4H3;2,4-9H2,1,3H3.
What are the key properties of 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine?
2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine has a molecular weight of 534.19 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-7-ethenylquinolin-2-yl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine;1-methyl-4-pent-1-en-2-ylpiperazine is sourced from PubChem (CID 145292872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).