3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane

C37H51N3 — CID 142430473

IUPAC3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane
SMILESCC.[H]/N=C/C(C#Cc1cccc(N(CC2CCC(c3ccc(CC)c(C)c3)CC2)C(=C)C2CCCCC2)c1)=C\N
InChIInChI=1S/C35H45N3.C2H6/c1-4-31-19-20-34(21-26(31)2)33-17-15-29(16-18-33)25-38(27(3)32-10-6-5-7-11-32)35-12-8-9-28(22-35)13-14-30(23-36)24-37;1-2/h8-9,12,19-24,29,32-33,36H,3-7,10-11,15-18,25,37H2,1-2H3;1-2H3/b30-24-,36-23+;
InChIKeyJZKWAZDQJZFETG-GSUJQRDMSA-N
MW537.84 g/mol
LogP9.30
Rot. Bonds8

About 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane

3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane (PubChem CID 142430473) has the molecular formula C37H51N3 and a molecular weight of 537.84 g/mol. Its IUPAC name is 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane.

Molecular Properties

Compound Name3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane
PubChem CID142430473
Molecular FormulaC37H51N3
Molecular Weight537.84 g/mol
Exact Mass537.41
IUPAC Name3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane
SMILESCC.[H]/N=C/C(C#Cc1cccc(N(CC2CCC(c3ccc(CC)c(C)c3)CC2)C(=C)C2CCCCC2)c1)=C\N
InChIInChI=1S/C35H45N3.C2H6/c1-4-31-19-20-34(21-26(31)2)33-17-15-29(16-18-33)25-38(27(3)32-10-6-5-7-11-32)35-12-8-9-28(22-35)13-14-30(23-36)24-37;1-2/h8-9,12,19-24,29,32-33,36H,3-7,10-11,15-18,25,37H2,1-2H3;1-2H3/b30-24-,36-23+;
InChIKeyJZKWAZDQJZFETG-GSUJQRDMSA-N
XLogP9.30
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.84
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]-3-(3-ethylpiperidin-1-yl)aniline
CID 170100839
N-(1-cyclohexylethenyl)-3-[(E)-1-(cyclopropylamino)prop-1-en-2-yl]-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline
CID 142430955
2-[5-[3-[1-cyclohexylethenyl-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]-1,3-thiazol-2-yl]-4-(dimethylamino)-2-methylbutanenitrile;ethane
CID 142431242
N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]cyclohexanecarboxamide
CID 170095544
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(1H-pyrazol-5-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
CID 135329951
N-[3-(1-amino-3-cyclopropyliminoprop-1-en-2-yl)phenyl]-N-[[4-(3-chloro-4-methoxyphenyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 174098649
4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-(2-methyltriazol-4-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
CID 135330623
N-[3-(2-cyclopropyl-1,3-thiazol-5-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarboxamide;N-methylethenamine;molecular hydrogen
CID 142431005
5-[4-[[1-cyclohexylethenyl-[4-(2-cyclopropyl-1,3-thiazol-5-yl)-2-pyridinyl]amino]methyl]cyclohexyl]-2-ethylbenzonitrile;3-methyl-1-prop-1-en-2-ylazetidine
CID 142430971
N-[3-(1-amino-3-tert-butyliminoprop-1-en-2-yl)phenyl]-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexanecarboxamide
CID 174098545
4-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-N-[3-[2-[1-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethynyl]phenyl]cyclohexane-1-carboxamide
CID 142430706
methyl (E)-3-[3-[3,3-dimethylbutanoyl-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]amino]phenyl]prop-2-enoate
CID 126715235

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane?
The IUPAC name of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane (CID 142430473) is 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane.
What is the SMILES notation for 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane?
The canonical SMILES for 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane is CC.[H]/N=C/C(C#Cc1cccc(N(CC2CCC(c3ccc(CC)c(C)c3)CC2)C(=C)C2CCCCC2)c1)=C\N.
What is the InChIKey of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane?
The InChIKey is JZKWAZDQJZFETG-GSUJQRDMSA-N. The full InChI is InChI=1S/C35H45N3.C2H6/c1-4-31-19-20-34(21-26(31)2)33-17-15-29(16-18-33)25-38(27(3)32-10-6-5-7-11-32)35-12-8-9-28(22-35)13-14-30(23-36)24-37;1-2/h8-9,12,19-24,29,32-33,36H,3-7,10-11,15-18,25,37H2,1-2H3;1-2H3/b30-24-,36-23+;.
What are the key properties of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane?
3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane has a molecular weight of 537.84 g/mol, XLogP of 9.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-(1-cyclohexylethenyl)-N-[[4-(4-ethyl-3-methylphenyl)cyclohexyl]methyl]aniline;ethane is sourced from PubChem (CID 142430473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).