4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline

C32H36N4 — CID 166932594

IUPAC4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline
SMILESC=C(C)CCNC(=C)c1ccc(NC(c2ccc(C3=NN=C(c4ccccc4)C3)cc2)C(C)C)cc1
InChIInChI=1S/C32H36N4/c1-22(2)19-20-33-24(5)25-15-17-29(18-16-25)34-32(23(3)4)28-13-11-27(12-14-28)31-21-30(35-36-31)26-9-7-6-8-10-26/h6-18,23,32-34H,1,5,19-21H2,2-4H3
InChIKeyVNKGXTVNTVYPHK-UHFFFAOYSA-N
MW476.67 g/mol
LogP7.62
Rot. Bonds11

About 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline

4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline (PubChem CID 166932594) has the molecular formula C32H36N4 and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline.

Molecular Properties

Compound Name4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline
PubChem CID166932594
Molecular FormulaC32H36N4
Molecular Weight476.67 g/mol
Exact Mass476.29
IUPAC Name4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline
SMILESC=C(C)CCNC(=C)c1ccc(NC(c2ccc(C3=NN=C(c4ccccc4)C3)cc2)C(C)C)cc1
InChIInChI=1S/C32H36N4/c1-22(2)19-20-33-24(5)25-15-17-29(18-16-25)34-32(23(3)4)28-13-11-27(12-14-28)31-21-30(35-36-31)26-9-7-6-8-10-26/h6-18,23,32-34H,1,5,19-21H2,2-4H3
InChIKeyVNKGXTVNTVYPHK-UHFFFAOYSA-N
XLogP7.62
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 57.62
H-Bond Donors ≤ 52
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-4,5-dihydro-1H-imidazol-2-yl)phenyl]butyl]aniline
CID 166932504
ethyl 3-[[4-[[(1S)-2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propyl]amino]benzoyl]amino]propanoate
CID 146250208
ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
CID 146250382
N-[1-[4-(2-phenyl-4H-imidazol-5-yl)phenyl]pentyl]-4-[1-(propylamino)ethenyl]aniline
CID 166932519
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
N-[1-(4-phenylphenyl)ethenyl]propan-1-amine
CID 143032131
4-[[2-methyl-1-[4-(1-phenylethenoxymethyl)phenyl]propyl]amino]-N-propylbenzamide
CID 167292922
4-[(2-methyl-1-phenylpropyl)amino]benzonitrile
CID 43433051
6-bromo-N-(2-methyl-1-phenylpropyl)pyridin-3-amine
CID 114051633
1-(3,5-dimethylhex-5-en-2-yl)-4-phenylbenzene
CID 123940335
2-methyl-N-[1-[4-(3-methylbut-3-enyl)phenyl]ethenyl]propan-1-amine
CID 146622693
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline?
The IUPAC name of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline (CID 166932594) is 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline.
What is the SMILES notation for 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline?
The canonical SMILES for 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline is C=C(C)CCNC(=C)c1ccc(NC(c2ccc(C3=NN=C(c4ccccc4)C3)cc2)C(C)C)cc1.
What is the InChIKey of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline?
The InChIKey is VNKGXTVNTVYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4/c1-22(2)19-20-33-24(5)25-15-17-29(18-16-25)34-32(23(3)4)28-13-11-27(12-14-28)31-21-30(35-36-31)26-9-7-6-8-10-26/h6-18,23,32-34H,1,5,19-21H2,2-4H3.
What are the key properties of 4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline?
4-[1-(3-methylbut-3-enylamino)ethenyl]-N-[2-methyl-1-[4-(5-phenyl-4H-pyrazol-3-yl)phenyl]propyl]aniline has a molecular weight of 476.67 g/mol, XLogP of 7.62, 11 rotatable bonds, 2 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-4H-pyrazol-3-yl)phenyl]propyl]aniline is sourced from PubChem (CID 166932594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).