2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine

C33H38N2 — CID 153381537

IUPAC2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine
SMILESC=Cc1ccc(NC(=C)C(CN)c2ccc(CCC(=C)c3ccc(C)cc3C)cc2)cc1/C=C\C
InChIInChI=1S/C33H38N2/c1-7-9-30-21-31(18-17-28(30)8-2)35-26(6)33(22-34)29-15-13-27(14-16-29)12-11-24(4)32-19-10-23(3)20-25(32)5/h7-10,13-21,33,35H,2,4,6,11-12,22,34H2,1,3,5H3/b9-7-
InChIKeyAPZNPLDMBAKNEL-CLFYSBASSA-N
MW462.68 g/mol
LogP8.29
Rot. Bonds11

About 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine

2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine (PubChem CID 153381537) has the molecular formula C33H38N2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine.

Molecular Properties

Compound Name2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine
PubChem CID153381537
Molecular FormulaC33H38N2
Molecular Weight462.68 g/mol
Exact Mass462.30
IUPAC Name2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine
SMILESC=Cc1ccc(NC(=C)C(CN)c2ccc(CCC(=C)c3ccc(C)cc3C)cc2)cc1/C=C\C
InChIInChI=1S/C33H38N2/c1-7-9-30-21-31(18-17-28(30)8-2)35-26(6)33(22-34)29-15-13-27(14-16-29)12-11-24(4)32-19-10-23(3)20-25(32)5/h7-10,13-21,33,35H,2,4,6,11-12,22,34H2,1,3,5H3/b9-7-
InChIKeyAPZNPLDMBAKNEL-CLFYSBASSA-N
XLogP8.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine?
The IUPAC name of 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine (CID 153381537) is 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine.
What is the SMILES notation for 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine?
The canonical SMILES for 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine is C=Cc1ccc(NC(=C)C(CN)c2ccc(CCC(=C)c3ccc(C)cc3C)cc2)cc1/C=C\C.
What is the InChIKey of 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine?
The InChIKey is APZNPLDMBAKNEL-CLFYSBASSA-N. The full InChI is InChI=1S/C33H38N2/c1-7-9-30-21-31(18-17-28(30)8-2)35-26(6)33(22-34)29-15-13-27(14-16-29)12-11-24(4)32-19-10-23(3)20-25(32)5/h7-10,13-21,33,35H,2,4,6,11-12,22,34H2,1,3,5H3/b9-7-.
What are the key properties of 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine?
2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine has a molecular weight of 462.68 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dimethylphenyl)but-3-enyl]phenyl]-3-N-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]but-3-ene-1,3-diamine is sourced from PubChem (CID 153381537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).