N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline

C28H35ClN2 — CID 130424955

IUPACN-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline
SMILESC=C/C=C\Nc1cc(-c2ccc(Cl)c(CCC(C)CN(C)/C=C\C=C)c2)cc(C)c1C
InChIInChI=1S/C28H35ClN2/c1-7-9-15-30-28-19-26(17-22(4)23(28)5)24-13-14-27(29)25(18-24)12-11-21(3)20-31(6)16-10-8-2/h7-10,13-19,21,30H,1-2,11-12,20H2,3-6H3/b15-9-,16-10-
InChIKeyDZKOPENACLOLPZ-VULZFCBJSA-N
MW435.06 g/mol
LogP7.94
Rot. Bonds11

About N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline

N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline (PubChem CID 130424955) has the molecular formula C28H35ClN2 and a molecular weight of 435.06 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline
PubChem CID130424955
Molecular FormulaC28H35ClN2
Molecular Weight435.06 g/mol
Exact Mass434.25
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline
SMILESC=C/C=C\Nc1cc(-c2ccc(Cl)c(CCC(C)CN(C)/C=C\C=C)c2)cc(C)c1C
InChIInChI=1S/C28H35ClN2/c1-7-9-15-30-28-19-26(17-22(4)23(28)5)24-13-14-27(29)25(18-24)12-11-21(3)20-31(6)16-10-8-2/h7-10,13-19,21,30H,1-2,11-12,20H2,3-6H3/b15-9-,16-10-
InChIKeyDZKOPENACLOLPZ-VULZFCBJSA-N
XLogP7.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.06
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline (CID 130424955) is N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline is C=C/C=C\Nc1cc(-c2ccc(Cl)c(CCC(C)CN(C)/C=C\C=C)c2)cc(C)c1C.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline?
The InChIKey is DZKOPENACLOLPZ-VULZFCBJSA-N. The full InChI is InChI=1S/C28H35ClN2/c1-7-9-15-30-28-19-26(17-22(4)23(28)5)24-13-14-27(29)25(18-24)12-11-21(3)20-31(6)16-10-8-2/h7-10,13-19,21,30H,1-2,11-12,20H2,3-6H3/b15-9-,16-10-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline?
N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline has a molecular weight of 435.06 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-5-[3-[4-[[(1Z)-buta-1,3-dienyl]-methylamino]-3-methylbutyl]-4-chlorophenyl]-2,3-dimethylaniline is sourced from PubChem (CID 130424955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).