N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide

C36H47N3 — CID 145460555

IUPACN-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide
SMILESC=C.C=C(C)C(/N=C(\C)N)(c1ccccc1)c1ccccc1.C=C(NCC1CCCC1)c1cccc(CC)c1
InChIInChI=1S/C18H20N2.C16H23N.C2H4/c1-14(2)18(20-15(3)19,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-3-14-9-6-10-16(11-14)13(2)17-12-15-7-4-5-8-15;1-2/h4-13H,1H2,2-3H3,(H2,19,20);6,9-11,15,17H,2-5,7-8,12H2,1H3;1-2H2
InChIKeyRVTRHCUBKFVAHM-UHFFFAOYSA-N
MW521.79 g/mol
LogP8.69
Rot. Bonds9

About N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide

N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide (PubChem CID 145460555) has the molecular formula C36H47N3 and a molecular weight of 521.79 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide
PubChem CID145460555
Molecular FormulaC36H47N3
Molecular Weight521.79 g/mol
Exact Mass521.38
IUPAC NameN-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide
SMILESC=C.C=C(C)C(/N=C(\C)N)(c1ccccc1)c1ccccc1.C=C(NCC1CCCC1)c1cccc(CC)c1
InChIInChI=1S/C18H20N2.C16H23N.C2H4/c1-14(2)18(20-15(3)19,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-3-14-9-6-10-16(11-14)13(2)17-12-15-7-4-5-8-15;1-2/h4-13H,1H2,2-3H3,(H2,19,20);6,9-11,15,17H,2-5,7-8,12H2,1H3;1-2H2
InChIKeyRVTRHCUBKFVAHM-UHFFFAOYSA-N
XLogP8.69
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.79
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylthiophene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide
CID 145460589
(1E,3Z)-1-N'-[3-[1-(cyclopropylmethylamino)ethenyl]phenyl]-4-phenylbuta-1,3-diene-1,1,4-triamine
CID 164589582
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
2-[[amino-(cyclobutylmethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111093905
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
benzene;N'-(1-cyclopropyl-2-methyl-3-oxobutan-2-yl)ethanimidamide;ethane;3-ethylphenol;methanamine
CID 145461791
N-(cyclopentylmethyl)-3-methyl-3-phenylbutanamide
CID 110307449
3-(2-aminoethyl)-N-(cyclobutylmethyl)benzamide
CID 62592961
N-(cyclopentylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43371334
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide?
The IUPAC name of N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide (CID 145460555) is N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide.
What is the SMILES notation for N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide?
The canonical SMILES for N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide is C=C.C=C(C)C(/N=C(\C)N)(c1ccccc1)c1ccccc1.C=C(NCC1CCCC1)c1cccc(CC)c1.
What is the InChIKey of N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide?
The InChIKey is RVTRHCUBKFVAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.C16H23N.C2H4/c1-14(2)18(20-15(3)19,16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-3-14-9-6-10-16(11-14)13(2)17-12-15-7-4-5-8-15;1-2/h4-13H,1H2,2-3H3,(H2,19,20);6,9-11,15,17H,2-5,7-8,12H2,1H3;1-2H2.
What are the key properties of N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide?
N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide has a molecular weight of 521.79 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-1-(3-ethylphenyl)ethenamine;ethene;N'-(2-methyl-1,1-diphenylprop-2-enyl)ethanimidamide is sourced from PubChem (CID 145460555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).