4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline

C33H40N4 — CID 166932504

IUPAC4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline
SMILESC=C(C)CCNC(=C)c1ccc(NC(c2ccc(C3=NCC(c4ccccc4)N3)cc2)C(C)CC)cc1
InChIInChI=1S/C33H40N4/c1-6-24(4)32(36-30-18-16-26(17-19-30)25(5)34-21-20-23(2)3)28-12-14-29(15-13-28)33-35-22-31(37-33)27-10-8-7-9-11-27/h7-19,24,31-32,34,36H,2,5-6,20-22H2,1,3-4H3,(H,35,37)
InChIKeyBMULAPGYPMIYKJ-UHFFFAOYSA-N
MW492.71 g/mol
LogP7.50
Rot. Bonds12

About 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline

4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline (PubChem CID 166932504) has the molecular formula C33H40N4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline.

Molecular Properties

Compound Name4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline
PubChem CID166932504
Molecular FormulaC33H40N4
Molecular Weight492.71 g/mol
Exact Mass492.33
IUPAC Name4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline
SMILESC=C(C)CCNC(=C)c1ccc(NC(c2ccc(C3=NCC(c4ccccc4)N3)cc2)C(C)CC)cc1
InChIInChI=1S/C33H40N4/c1-6-24(4)32(36-30-18-16-26(17-19-30)25(5)34-21-20-23(2)3)28-12-14-29(15-13-28)33-35-22-31(37-33)27-10-8-7-9-11-27/h7-19,24,31-32,34,36H,2,5-6,20-22H2,1,3-4H3,(H,35,37)
InChIKeyBMULAPGYPMIYKJ-UHFFFAOYSA-N
XLogP7.50
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline
CID 166932594
4-[[2-methyl-1-[4-(5-phenyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]-N-propylbenzamide
CID 166932570
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724
3-[[4-[[(1S)-2-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]butyl]amino]benzoyl]amino]propanoic acid
CID 146236820
butan-2-one;3-[1-(4-butan-2-ylphenyl)ethenylamino]propanoic acid;1-(1,1-difluoroethyl)-4-methylbenzene;(4,4-dimethylcyclohexyl)benzene
CID 143970553
N-[1-[4-(2-phenyl-4H-imidazol-5-yl)phenyl]pentyl]-4-[1-(propylamino)ethenyl]aniline
CID 166932519
5-[4-[[1-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)phenyl]-2-methylbutyl]amino]phenyl]-5-oxopentanoic acid
CID 152991178
2-[(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)amino]propan-1-ol
CID 166265023
4-[[2-methyl-1-[4-(1-phenylethenoxymethyl)phenyl]propyl]amino]-N-propylbenzamide
CID 167292922

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline?
The IUPAC name of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline (CID 166932504) is 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline.
What is the SMILES notation for 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline?
The canonical SMILES for 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline is C=C(C)CCNC(=C)c1ccc(NC(c2ccc(C3=NCC(c4ccccc4)N3)cc2)C(C)CC)cc1.
What is the InChIKey of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline?
The InChIKey is BMULAPGYPMIYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4/c1-6-24(4)32(36-30-18-16-26(17-19-30)25(5)34-21-20-23(2)3)28-12-14-29(15-13-28)33-35-22-31(37-33)27-10-8-7-9-11-27/h7-19,24,31-32,34,36H,2,5-6,20-22H2,1,3-4H3,(H,35,37).
What are the key properties of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline?
4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline has a molecular weight of 492.71 g/mol, XLogP of 7.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline is sourced from PubChem (CID 166932504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).