N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

C18H23NO2 — CID 70389547

IUPACN-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCOC1(OC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C18H23NO2/c1-3-4-14-21-18(20-2)12-10-17(11-13-18)19-15-16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3/b19-15+
InChIKeyUJVMVLPLDMRLBQ-XDJHFCHBSA-N
MW285.39 g/mol
LogP4.11
Rot. Bonds7

About N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine

N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (PubChem CID 70389547) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
PubChem CID70389547
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC NameN-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
SMILESCCCCOC1(OC)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C18H23NO2/c1-3-4-14-21-18(20-2)12-10-17(11-13-18)19-15-16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3/b19-15+
InChIKeyUJVMVLPLDMRLBQ-XDJHFCHBSA-N
XLogP4.11
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-butyl-4-ethoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 56924076
N-(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethanimine
CID 70575378
2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
CID 168727314
1-octoxy-4-phenyldiazenylcyclohexa-2,4-dien-1-ol
CID 70173104
2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
2-benzyl-5,5-dimethoxycyclohexa-1,3-diene
CID 25066529
2-(4-amino-4-butoxycyclohexa-1,5-dien-1-yl)-4-phenylbut-3-enoic acid
CID 154130220
(E)-N-heptoxy-1-phenylmethanimine
CID 11241455
(E)-N-octoxy-1-phenylmethanimine
CID 25012804
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
2-[hydroxy(phenyl)methylidene]-5-methoxy-5-propoxycyclohex-3-en-1-one
CID 175043017

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The IUPAC name of N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine (CID 70389547) is N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine.
What is the SMILES notation for N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The canonical SMILES for N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is CCCCOC1(OC)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
The InChIKey is UJVMVLPLDMRLBQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-4-14-21-18(20-2)12-10-17(11-13-18)19-15-16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3/b19-15+.
What are the key properties of N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine?
N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine has a molecular weight of 285.39 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-4-methoxycyclohexa-1,5-dien-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 70389547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).