1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine

C33H40N4 — CID 143948778

IUPAC1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine
SMILESC=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(CCN4CCNCC4)cc3)cc2)c(CC)c1C(=C)NC
InChIInChI=1S/C33H40N4/c1-6-9-31-29(7-2)32(24(4)34-5)30(8-3)33(36-31)28-16-14-27(15-17-28)26-12-10-25(11-13-26)18-21-37-22-19-35-20-23-37/h6-7,9-17,34-35H,2,4,8,18-23H2,1,3,5H3/b9-6-
InChIKeyXAWKZKDCHYTNFS-TWGQIWQCSA-N
MW492.71 g/mol
LogP6.29
Rot. Bonds10

About 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine

1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine (PubChem CID 143948778) has the molecular formula C33H40N4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine.

Molecular Properties

Compound Name1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine
PubChem CID143948778
Molecular FormulaC33H40N4
Molecular Weight492.71 g/mol
Exact Mass492.33
IUPAC Name1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine
SMILESC=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(CCN4CCNCC4)cc3)cc2)c(CC)c1C(=C)NC
InChIInChI=1S/C33H40N4/c1-6-9-31-29(7-2)32(24(4)34-5)30(8-3)33(36-31)28-16-14-27(15-17-28)26-12-10-25(11-13-26)18-21-37-22-19-35-20-23-37/h6-7,9-17,34-35H,2,4,8,18-23H2,1,3,5H3/b9-6-
InChIKeyXAWKZKDCHYTNFS-TWGQIWQCSA-N
XLogP6.29
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine with MolForge

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Related Compounds

BC-1215
CID 72201045
2-Phenyl-N-(2-(1-piperidinyl)ethyl)-4-quinolinamine
CID 2728458
2-Phenyl-4-(2-(4-piperidinyl)ethyl)quinoline
CID 71219
AMD-3329 free base
CID 477104
Amd-8664
CID 483559
N-(2-pyridinylmethyl)-N-{4-[4,7,10,17-tetraazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl]benzyl}amine
CID 503778
N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]ethane-1,2-diamine
CID 10000434
1-(1-Phenyl-2-(pyridin-2-yl)ethyl)piperazine
CID 44414862
N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]propane-1,3-diamine
CID 10971463
2-ethyl-N-[[6-[(2-ethylanilino)methyl]-2-pyridinyl]methyl]aniline
CID 132578412
4-ethyl-N-[[6-[(4-ethylanilino)methyl]-2-pyridinyl]methyl]aniline
CID 132578413
2-Pyridinemethanamine, N-((4-(1,4,7-triazacyclotetradec-4-ylmethyl)phenyl)methyl)-
CID 462935

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine?
The IUPAC name of 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine (CID 143948778) is 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine.
What is the SMILES notation for 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine?
The canonical SMILES for 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine is C=Cc1c(/C=C\C)nc(-c2ccc(-c3ccc(CCN4CCNCC4)cc3)cc2)c(CC)c1C(=C)NC.
What is the InChIKey of 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine?
The InChIKey is XAWKZKDCHYTNFS-TWGQIWQCSA-N. The full InChI is InChI=1S/C33H40N4/c1-6-9-31-29(7-2)32(24(4)34-5)30(8-3)33(36-31)28-16-14-27(15-17-28)26-12-10-25(11-13-26)18-21-37-22-19-35-20-23-37/h6-7,9-17,34-35H,2,4,8,18-23H2,1,3,5H3/b9-6-.
What are the key properties of 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine?
1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine has a molecular weight of 492.71 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethenyl-3-ethyl-2-[4-[4-(2-piperazin-1-ylethyl)phenyl]phenyl]-6-[(Z)-prop-1-enyl]-4-pyridinyl]-N-methylethenamine is sourced from PubChem (CID 143948778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).