(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine

C32H37FN2O2 — CID 142148562

IUPAC(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine
SMILESC/C=C(/CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)N(CCCC)/C(=C/C)c1cccc(F)c1
InChIInChI=1S/C32H37FN2O2/c1-4-7-18-35(30(6-3)27-14-11-15-28(33)20-27)29(5-2)23-34(21-25-12-9-8-10-13-25)22-26-16-17-31-32(19-26)37-24-36-31/h5-6,8-17,19-20H,4,7,18,21-24H2,1-3H3/b29-5-,30-6+
InChIKeyMYYVTMNKQMXJJG-VONOUILESA-N
MW500.66 g/mol
LogP7.62
Rot. Bonds12

About (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine

(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine (PubChem CID 142148562) has the molecular formula C32H37FN2O2 and a molecular weight of 500.66 g/mol. Its IUPAC name is (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine
PubChem CID142148562
Molecular FormulaC32H37FN2O2
Molecular Weight500.66 g/mol
Exact Mass500.28
IUPAC Name(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine
SMILESC/C=C(/CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)N(CCCC)/C(=C/C)c1cccc(F)c1
InChIInChI=1S/C32H37FN2O2/c1-4-7-18-35(30(6-3)27-14-11-15-28(33)20-27)29(5-2)23-34(21-25-12-9-8-10-13-25)22-26-16-17-31-32(19-26)37-24-36-31/h5-6,8-17,19-20H,4,7,18,21-24H2,1-3H3/b29-5-,30-6+
InChIKeyMYYVTMNKQMXJJG-VONOUILESA-N
XLogP7.62
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine with MolForge

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Related Compounds

Pifarnine
CID 6436032
Medibazine
CID 30974
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
CID 763198
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)piperazine
CID 704431
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)piperazine
CID 792761
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-iodobenzyl)piperazine
CID 54580472
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-methylphenyl)piperazine
CID 791168
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2247700
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
CID 16241437

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine?
The IUPAC name of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine (CID 142148562) is (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine.
What is the SMILES notation for (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine?
The canonical SMILES for (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine is C/C=C(/CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)N(CCCC)/C(=C/C)c1cccc(F)c1.
What is the InChIKey of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine?
The InChIKey is MYYVTMNKQMXJJG-VONOUILESA-N. The full InChI is InChI=1S/C32H37FN2O2/c1-4-7-18-35(30(6-3)27-14-11-15-28(33)20-27)29(5-2)23-34(21-25-12-9-8-10-13-25)22-26-16-17-31-32(19-26)37-24-36-31/h5-6,8-17,19-20H,4,7,18,21-24H2,1-3H3/b29-5-,30-6+.
What are the key properties of (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine?
(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine has a molecular weight of 500.66 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine is sourced from PubChem (CID 142148562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).