N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine

C31H43NO — CID 123439532

IUPACN-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine
SMILESCCCCCOC1CC(C2=CC(C)=CC(CC)C2)=CC(=C(C)C)C1/N=C(\C)c1ccccc1
InChIInChI=1S/C31H43NO/c1-7-9-13-16-33-30-21-28(27-18-23(5)17-25(8-2)19-27)20-29(22(3)4)31(30)32-24(6)26-14-11-10-12-15-26/h10-12,14-15,17-18,20,25,30-31H,7-9,13,16,19,21H2,1-6H3/b32-24+
InChIKeyNVBGKHKLABLKGT-FEZSWGLMSA-N
MW445.69 g/mol
LogP8.41
Rot. Bonds9

About N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine

N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine (PubChem CID 123439532) has the molecular formula C31H43NO and a molecular weight of 445.69 g/mol. Its IUPAC name is N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine.

Molecular Properties

Compound NameN-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine
PubChem CID123439532
Molecular FormulaC31H43NO
Molecular Weight445.69 g/mol
Exact Mass445.33
IUPAC NameN-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine
SMILESCCCCCOC1CC(C2=CC(C)=CC(CC)C2)=CC(=C(C)C)C1/N=C(\C)c1ccccc1
InChIInChI=1S/C31H43NO/c1-7-9-13-16-33-30-21-28(27-18-23(5)17-25(8-2)19-27)20-29(22(3)4)31(30)32-24(6)26-14-11-10-12-15-26/h10-12,14-15,17-18,20,25,30-31H,7-9,13,16,19,21H2,1-6H3/b32-24+
InChIKeyNVBGKHKLABLKGT-FEZSWGLMSA-N
XLogP8.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2,5-dihydro-2-isopropyl-3,6-dimethoxy-5-benzyl-5-methylpyrazine
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6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine
CID 123874035
N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine
CID 123927495
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]cyclohexanimine
CID 11172627
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentan-3-imine
CID 12696666
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]nonan-5-imine
CID 12696670
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-phenylpropan-1-imine
CID 12696672
5-phenyl-4a,6a,10a,10b-tetrahydro-4H-pyrano[3,2-c]quinoline
CID 91077288
(3R,6S)-3-Benzyl-6-(cyclohexyl-methyl)-2,5-dimethoxy-3,6-dihydro-pyrazine
CID 100984932
(4S)-4-phenyl-2-[(2R)-2-phenylpropyl]-4,5-dihydro-1,3-oxazole
CID 101809609
2,5-Dimethyl-4-phenyl-5,6-dihydro-1,3-oxazine
CID 129813822
(4aS,10bS)-5-phenyl-3,4,4a,5,10a,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 134863942

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine?
The IUPAC name of N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine (CID 123439532) is N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine.
What is the SMILES notation for N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine?
The canonical SMILES for N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine is CCCCCOC1CC(C2=CC(C)=CC(CC)C2)=CC(=C(C)C)C1/N=C(\C)c1ccccc1.
What is the InChIKey of N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine?
The InChIKey is NVBGKHKLABLKGT-FEZSWGLMSA-N. The full InChI is InChI=1S/C31H43NO/c1-7-9-13-16-33-30-21-28(27-18-23(5)17-25(8-2)19-27)20-29(22(3)4)31(30)32-24(6)26-14-11-10-12-15-26/h10-12,14-15,17-18,20,25,30-31H,7-9,13,16,19,21H2,1-6H3/b32-24+.
What are the key properties of N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine?
N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine has a molecular weight of 445.69 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine is sourced from PubChem (CID 123439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).