N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide

C34H47FN4 — CID 91344589

IUPACN-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide
SMILESCC1=CC(/N=C(\C)NC(CCC(C)CC=CC2=CC=CC(F)C2)=C2CC2(C)CC(C)C2=CC=NCC2)=NCC1
InChIInChI=1S/C34H47FN4/c1-24(8-6-9-28-10-7-11-30(35)21-28)12-13-32(38-27(4)39-33-20-25(2)14-19-37-33)31-23-34(31,5)22-26(3)29-15-17-36-18-16-29/h6-7,9-11,15,17,20,24,26,30H,8,12-14,16,18-19,21-23H2,1-5H3,(H,37,38,39)
InChIKeyWNGPVHNJIFOVHM-UHFFFAOYSA-N
MW530.78 g/mol
LogP8.42
Rot. Bonds10

About N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide

N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide (PubChem CID 91344589) has the molecular formula C34H47FN4 and a molecular weight of 530.78 g/mol. Its IUPAC name is N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide.

Molecular Properties

Compound NameN-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide
PubChem CID91344589
Molecular FormulaC34H47FN4
Molecular Weight530.78 g/mol
Exact Mass530.38
IUPAC NameN-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide
SMILESCC1=CC(/N=C(\C)NC(CCC(C)CC=CC2=CC=CC(F)C2)=C2CC2(C)CC(C)C2=CC=NCC2)=NCC1
InChIInChI=1S/C34H47FN4/c1-24(8-6-9-28-10-7-11-30(35)21-28)12-13-32(38-27(4)39-33-20-25(2)14-19-37-33)31-23-34(31,5)22-26(3)29-15-17-36-18-16-29/h6-7,9-11,15,17,20,24,26,30H,8,12-14,16,18-19,21-23H2,1-5H3,(H,37,38,39)
InChIKeyWNGPVHNJIFOVHM-UHFFFAOYSA-N
XLogP8.42
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5Z,7Z,9E)-10-[4-(1a,7a-dihydro-1H-cyclopropa[b]naphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,9-dimethyl-1,4-dihydro-1,3-diazecine;ethane
CID 145340795
(5Z,7Z,9E)-10-[4-(1a,7a-dihydro-1H-cyclopropa[b]naphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,9-dimethyl-1,4-dihydro-1,3-diazecine
CID 145340796

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide?
The IUPAC name of N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide (CID 91344589) is N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide.
What is the SMILES notation for N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide?
The canonical SMILES for N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide is CC1=CC(/N=C(\C)NC(CCC(C)CC=CC2=CC=CC(F)C2)=C2CC2(C)CC(C)C2=CC=NCC2)=NCC1.
What is the InChIKey of N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide?
The InChIKey is WNGPVHNJIFOVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN4/c1-24(8-6-9-28-10-7-11-30(35)21-28)12-13-32(38-27(4)39-33-20-25(2)14-19-37-33)31-23-34(31,5)22-26(3)29-15-17-36-18-16-29/h6-7,9-11,15,17,20,24,26,30H,8,12-14,16,18-19,21-23H2,1-5H3,(H,37,38,39).
What are the key properties of N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide?
N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide has a molecular weight of 530.78 g/mol, XLogP of 8.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(2,3-dihydropyridin-4-yl)propyl]-2-methylcyclopropylidene]-7-(5-fluorocyclohexa-1,3-dien-1-yl)-4-methylhept-6-enyl]-N'-(4-methyl-2,3-dihydropyridin-6-yl)ethanimidamide is sourced from PubChem (CID 91344589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).