N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide

C36H41N3O — CID 129203723

IUPACN-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide
SMILESC=C(C)/C=C\C(=N\C)c1cccc(CC/C(=N\c2cc(CC(C)=O)ccc2C)NC(=C)c2cccc(CC)c2)c1
InChIInChI=1S/C36H41N3O/c1-8-29-11-9-13-32(22-29)28(6)38-36(39-35-24-31(21-27(5)40)17-16-26(35)4)20-18-30-12-10-14-33(23-30)34(37-7)19-15-25(2)3/h9-17,19,22-24H,2,6,8,18,20-21H2,1,3-5,7H3,(H,38,39)/b19-15-,37-34-
InChIKeyYUSSCFOKVIJGTD-YYRWAFITSA-N
MW531.74 g/mol
LogP8.16
Rot. Bonds12

About N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide

N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide (PubChem CID 129203723) has the molecular formula C36H41N3O and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide.

Molecular Properties

Compound NameN-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide
PubChem CID129203723
Molecular FormulaC36H41N3O
Molecular Weight531.74 g/mol
Exact Mass531.32
IUPAC NameN-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide
SMILESC=C(C)/C=C\C(=N\C)c1cccc(CC/C(=N\c2cc(CC(C)=O)ccc2C)NC(=C)c2cccc(CC)c2)c1
InChIInChI=1S/C36H41N3O/c1-8-29-11-9-13-32(22-29)28(6)38-36(39-35-24-31(21-27(5)40)17-16-26(35)4)20-18-30-12-10-14-33(23-30)34(37-7)19-15-25(2)3/h9-17,19,22-24H,2,6,8,18,20-21H2,1,3-5,7H3,(H,38,39)/b19-15-,37-34-
InChIKeyYUSSCFOKVIJGTD-YYRWAFITSA-N
XLogP8.16
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine
CID 143995489
N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide
CID 123733000
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
3-ethyl-N-methylbenzamide
CID 59115297
N-[2-(3-chlorophenyl)ethyl]-3-ethylbenzamide;ethane
CID 143158267
methoxymethyl 3-(2-oxopropyl)benzoate
CID 89146440
2-methyl-5-(2-oxopropyl)benzaldehyde
CID 131034099
1-(3-benzoylphenyl)propan-2-one;ethane
CID 144625692
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide?
The IUPAC name of N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide (CID 129203723) is N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide.
What is the SMILES notation for N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide?
The canonical SMILES for N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide is C=C(C)/C=C\C(=N\C)c1cccc(CC/C(=N\c2cc(CC(C)=O)ccc2C)NC(=C)c2cccc(CC)c2)c1.
What is the InChIKey of N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide?
The InChIKey is YUSSCFOKVIJGTD-YYRWAFITSA-N. The full InChI is InChI=1S/C36H41N3O/c1-8-29-11-9-13-32(22-29)28(6)38-36(39-35-24-31(21-27(5)40)17-16-26(35)4)20-18-30-12-10-14-33(23-30)34(37-7)19-15-25(2)3/h9-17,19,22-24H,2,6,8,18,20-21H2,1,3-5,7H3,(H,38,39)/b19-15-,37-34-.
What are the key properties of N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide?
N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide has a molecular weight of 531.74 g/mol, XLogP of 8.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide is sourced from PubChem (CID 129203723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).