3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine

C25H31FN4 — CID 142836344

IUPAC3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=C)NC(C)C(=C)N)c1CCCC
InChIInChI=1S/C25H31FN4/c1-5-6-7-22-21(18(4)30-17(3)16(2)27)13-15-24(29)25(22)23(28)14-10-19-8-11-20(26)12-9-19/h8-15,17,28,30H,2,4-7,27,29H2,1,3H3/b14-10+,28-23+
InChIKeyJOWLCIOOCJWRDN-APPWEACSSA-N
MW406.55 g/mol
LogP5.25
Rot. Bonds10

About 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine

3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine (PubChem CID 142836344) has the molecular formula C25H31FN4 and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine
PubChem CID142836344
Molecular FormulaC25H31FN4
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC Name3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=C)NC(C)C(=C)N)c1CCCC
InChIInChI=1S/C25H31FN4/c1-5-6-7-22-21(18(4)30-17(3)16(2)27)13-15-24(29)25(22)23(28)14-10-19-8-11-20(26)12-9-19/h8-15,17,28,30H,2,4-7,27,29H2,1,3H3/b14-10+,28-23+
InChIKeyJOWLCIOOCJWRDN-APPWEACSSA-N
XLogP5.25
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(dimethylamino)propyl]-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836518
4-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(E)-3-(3-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836411
2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836389
butane;2-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836190
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)-2-methoxybenzamide
CID 142836025
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxybenzamide
CID 142836339
4-amino-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 162546897
3-methoxy-4-methyl-2-[(E)-3-(4-methylphenyl)prop-2-enimidoyl]aniline
CID 142835702
4-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methoxy-3-[(E)-3-[4-(methoxymethyl)phenyl]prop-2-enimidoyl]benzamide
CID 142836572
1-N-[1-[4-[1-(dimethylamino)ethenyl]cyclopenta-1,3-dien-1-yl]ethenyl]-2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]benzene-1,4-diamine
CID 142836559
2-fluoro-5-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-1-N-(1-pyrazin-2-ylethenyl)benzene-1,4-diamine
CID 142835684
4-amino-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enimidoyl]-2-methoxybenzoic acid
CID 142836212

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine?
The IUPAC name of 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine (CID 142836344) is 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine?
The canonical SMILES for 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine is [H]/N=C(\C=C\c1ccc(F)cc1)c1c(N)ccc(C(=C)NC(C)C(=C)N)c1CCCC.
What is the InChIKey of 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine?
The InChIKey is JOWLCIOOCJWRDN-APPWEACSSA-N. The full InChI is InChI=1S/C25H31FN4/c1-5-6-7-22-21(18(4)30-17(3)16(2)27)13-15-24(29)25(22)23(28)14-10-19-8-11-20(26)12-9-19/h8-15,17,28,30H,2,4-7,27,29H2,1,3H3/b14-10+,28-23+.
What are the key properties of 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine?
3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine has a molecular weight of 406.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-[4-amino-2-butyl-3-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]phenyl]ethenyl]but-1-ene-2,3-diamine is sourced from PubChem (CID 142836344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).