N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine

C18H28N2O — CID 123462990

IUPACN-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine
SMILESCC=C1C=C(C(CC)=NN=C(C)CC)C=CC1OC(C)C
InChIInChI=1S/C18H28N2O/c1-7-14(6)19-20-17(9-3)16-10-11-18(21-13(4)5)15(8-2)12-16/h8,10-13,18H,7,9H2,1-6H3
InChIKeyLXAWSXVRMKVKCP-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.86
Rot. Bonds6

About N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine

N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine (PubChem CID 123462990) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine.

Molecular Properties

Compound NameN-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine
PubChem CID123462990
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine
SMILESCC=C1C=C(C(CC)=NN=C(C)CC)C=CC1OC(C)C
InChIInChI=1S/C18H28N2O/c1-7-14(6)19-20-17(9-3)16-10-11-18(21-13(4)5)15(8-2)12-16/h8,10-13,18H,7,9H2,1-6H3
InChIKeyLXAWSXVRMKVKCP-UHFFFAOYSA-N
XLogP4.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine?
The IUPAC name of N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine (CID 123462990) is N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine.
What is the SMILES notation for N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine?
The canonical SMILES for N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine is CC=C1C=C(C(CC)=NN=C(C)CC)C=CC1OC(C)C.
What is the InChIKey of N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine?
The InChIKey is LXAWSXVRMKVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-7-14(6)19-20-17(9-3)16-10-11-18(21-13(4)5)15(8-2)12-16/h8,10-13,18H,7,9H2,1-6H3.
What are the key properties of N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine?
N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine has a molecular weight of 288.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethylidene-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propylideneamino]butan-2-imine is sourced from PubChem (CID 123462990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).