N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine

C22H31F3N4 — CID 146398781

IUPACN'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESC=N/C(CN(CCCCN)C[C@H]1Cc2ccccc2CN1)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C22H31F3N4/c1-3-8-20(22(23,24)25)21(27-2)16-29(12-7-6-11-26)15-19-13-17-9-4-5-10-18(17)14-28-19/h3-5,8-10,19,28H,2,6-7,11-16,26H2,1H3/b8-3-,21-20+/t19-/m1/s1
InChIKeyJWONREAPXQPXAK-DQLXKKKVSA-N
MW408.51 g/mol
LogP3.83
Rot. Bonds10

About N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine

N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (PubChem CID 146398781) has the molecular formula C22H31F3N4 and a molecular weight of 408.51 g/mol. Its IUPAC name is N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
PubChem CID146398781
Molecular FormulaC22H31F3N4
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC NameN'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine
SMILESC=N/C(CN(CCCCN)C[C@H]1Cc2ccccc2CN1)=C(\C=C/C)C(F)(F)F
InChIInChI=1S/C22H31F3N4/c1-3-8-20(22(23,24)25)21(27-2)16-29(12-7-6-11-26)15-19-13-17-9-4-5-10-18(17)14-28-19/h3-5,8-10,19,28H,2,6-7,11-16,26H2,1H3/b8-3-,21-20+/t19-/m1/s1
InChIKeyJWONREAPXQPXAK-DQLXKKKVSA-N
XLogP3.83
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The IUPAC name of N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine (CID 146398781) is N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is C=N/C(CN(CCCCN)C[C@H]1Cc2ccccc2CN1)=C(\C=C/C)C(F)(F)F.
What is the InChIKey of N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
The InChIKey is JWONREAPXQPXAK-DQLXKKKVSA-N. The full InChI is InChI=1S/C22H31F3N4/c1-3-8-20(22(23,24)25)21(27-2)16-29(12-7-6-11-26)15-19-13-17-9-4-5-10-18(17)14-28-19/h3-5,8-10,19,28H,2,6-7,11-16,26H2,1H3/b8-3-,21-20+/t19-/m1/s1.
What are the key properties of N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine?
N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine has a molecular weight of 408.51 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4Z)-2-(methylideneamino)-3-(trifluoromethyl)hexa-2,4-dienyl]-N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butane-1,4-diamine is sourced from PubChem (CID 146398781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).