(E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide

C20H25N3 — CID 138614977

IUPAC(E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide
SMILESC=C1C=CC(/C(=C/C(N)=N/C)C2(C)CC(C)=CC=CC2=C)=CN1
InChIInChI=1S/C20H25N3/c1-14-7-6-8-15(2)20(4,12-14)18(11-19(21)22-5)17-10-9-16(3)23-13-17/h6-11,13,23H,2-3,12H2,1,4-5H3,(H2,21,22)/b18-11-
InChIKeyUTOHYTAVFXHOAK-WQRHYEAKSA-N
MW307.44 g/mol
LogP3.93
Rot. Bonds3

About (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide

(E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide (PubChem CID 138614977) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide
PubChem CID138614977
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name(E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide
SMILESC=C1C=CC(/C(=C/C(N)=N/C)C2(C)CC(C)=CC=CC2=C)=CN1
InChIInChI=1S/C20H25N3/c1-14-7-6-8-15(2)20(4,12-14)18(11-19(21)22-5)17-10-9-16(3)23-13-17/h6-11,13,23H,2-3,12H2,1,4-5H3,(H2,21,22)/b18-11-
InChIKeyUTOHYTAVFXHOAK-WQRHYEAKSA-N
XLogP3.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
CID 131882036
5-methyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 139919540
(5Z,7Z)-3,3,5-trimethyl-4,9-dihydro-2H-oxonine
CID 167462499
N-methylidene-N'-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)methanimidamide
CID 143563701
N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
CID 141008417
1,2-dimethylcyclopropane;1-isocyano-1-methylcyclopropane;2-methyl-6-methylidene-1H-pyridine;5-methyl-2-methylidene-1H-pyridine;3-methylquinoline
CID 160912503
5-(dimethoxymethyl)-1-methylcyclohepta-1,3,5-triene
CID 143308938
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
1-(1,5-dimethylcyclohexa-2,4-dien-1-yl)-4,5-dihydroimidazole
CID 141038333
N-ethenyl-N',6,7-trimethyl-5-[1-(2-methyl-1,4-dihydropyrimidin-5-yl)ethyl]cyclohepta-1,3,5-triene-1-carboximidamide
CID 123666018
N-methoxy-5-methylcyclohexa-2,4-dien-1-imine
CID 173259374
(5E)-1-methyl-5-prop-2-enylidenecyclohexa-1,3-diene
CID 142094976

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide?
The IUPAC name of (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide (CID 138614977) is (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide.
What is the SMILES notation for (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide?
The canonical SMILES for (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide is C=C1C=CC(/C(=C/C(N)=N/C)C2(C)CC(C)=CC=CC2=C)=CN1.
What is the InChIKey of (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide?
The InChIKey is UTOHYTAVFXHOAK-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H25N3/c1-14-7-6-8-15(2)20(4,12-14)18(11-19(21)22-5)17-10-9-16(3)23-13-17/h6-11,13,23H,2-3,12H2,1,4-5H3,(H2,21,22)/b18-11-.
What are the key properties of (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide?
(E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide has a molecular weight of 307.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,6-dimethyl-2-methylidenecyclohepta-3,5-dien-1-yl)-N'-methyl-3-(6-methylidene-1H-pyridin-3-yl)prop-2-enimidamide is sourced from PubChem (CID 138614977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).