ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine

C40H57NO — CID 143633441

IUPACethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
SMILESCC.CCc1cc(-c2ccc(/C(=N/C(C)C3CCCC(c4ccccc4)C3)C(CC)[C@@H](C)COC)c(C)c2)ccc1C
InChIInChI=1S/C38H51NO.C2H6/c1-8-30-23-35(19-18-26(30)3)34-20-21-37(27(4)22-34)38(36(9-2)28(5)25-40-7)39-29(6)32-16-13-17-33(24-32)31-14-11-10-12-15-31;1-2/h10-12,14-15,18-23,28-29,32-33,36H,8-9,13,16-17,24-25H2,1-7H3;1-2H3/b39-38+;/t28-,29?,32?,33?,36?;/m0./s1
InChIKeyWFLUAVUBZUTPTC-AVFZPHDISA-N
MW567.90 g/mol
LogP11.02
Rot. Bonds11

About ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine

ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine (PubChem CID 143633441) has the molecular formula C40H57NO and a molecular weight of 567.90 g/mol. Its IUPAC name is ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine.

Molecular Properties

Compound Nameethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
PubChem CID143633441
Molecular FormulaC40H57NO
Molecular Weight567.90 g/mol
Exact Mass567.44
IUPAC Nameethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
SMILESCC.CCc1cc(-c2ccc(/C(=N/C(C)C3CCCC(c4ccccc4)C3)C(CC)[C@@H](C)COC)c(C)c2)ccc1C
InChIInChI=1S/C38H51NO.C2H6/c1-8-30-23-35(19-18-26(30)3)34-20-21-37(27(4)22-34)38(36(9-2)28(5)25-40-7)39-29(6)32-16-13-17-33(24-32)31-14-11-10-12-15-31;1-2/h10-12,14-15,18-23,28-29,32-33,36H,8-9,13,16-17,24-25H2,1-7H3;1-2H3/b39-38+;/t28-,29?,32?,33?,36?;/m0./s1
InChIKeyWFLUAVUBZUTPTC-AVFZPHDISA-N
XLogP11.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis[1-(2,3,4,5-tetramethylphenyl)ethylideneamino]cyclohexyl]-1-(2,3,4,5-tetramethylphenyl)ethanimine
CID 91597263
(s)-4-Benzyl-2-((1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)4,5-dihydrooxazole
CID 172676378
3-(2-Hydroxy)ethyl 7-methyl 1-phenyl 3,4-dihydro isoquinoline
CID 20500933
3-Methoxy-6-methyl-1-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropyl]-3,4-dihydroisoquinoline
CID 54248351
7-Ethyl-1-[(2-methoxyethyl)methyl]-3,4-dihydroisoquinoline
CID 67538088
6,9-bis(4-tert-butylphenyl)-5-ethyl-4-(6-methoxyhexyl)-4,5-dihydro-3H-2-benzazepine
CID 123735443
1-butan-2-yl-4-(3-phenylphenyl)benzene;1-[2-[(1R)-1-(cyclohexen-1-yl)ethyl]cyclohex-3-en-1-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;ethane;1-(2-phenylphenyl)-N-propan-2-ylethanimine
CID 142394504
1-[(3E,5Z)-4-ethylhepta-1,3,5-trien-3-yl]-2,3-dimethyl-4-(2-methylphenyl)benzene;2-methylbutane;N-[(E)-3-methylpent-3-en-2-yl]-1-phenylethanimine;toluene
CID 142394658
ethane;8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine;(3R)-3-methyloxane;molecular hydrogen
CID 143633431
3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine;ethane;molecular hydrogen
CID 143633503
3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline
CID 155370372
3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline
CID 155370388

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine?
The IUPAC name of ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine (CID 143633441) is ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine.
What is the SMILES notation for ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine?
The canonical SMILES for ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine is CC.CCc1cc(-c2ccc(/C(=N/C(C)C3CCCC(c4ccccc4)C3)C(CC)[C@@H](C)COC)c(C)c2)ccc1C.
What is the InChIKey of ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine?
The InChIKey is WFLUAVUBZUTPTC-AVFZPHDISA-N. The full InChI is InChI=1S/C38H51NO.C2H6/c1-8-30-23-35(19-18-26(30)3)34-20-21-37(27(4)22-34)38(36(9-2)28(5)25-40-7)39-29(6)32-16-13-17-33(24-32)31-14-11-10-12-15-31;1-2/h10-12,14-15,18-23,28-29,32-33,36H,8-9,13,16-17,24-25H2,1-7H3;1-2H3/b39-38+;/t28-,29?,32?,33?,36?;/m0./s1.
What are the key properties of ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine?
ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine has a molecular weight of 567.90 g/mol, XLogP of 11.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine is sourced from PubChem (CID 143633441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).