N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide

C13H19N3 — CID 142229830

IUPACN'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide
SMILESC=NC1=CCC=CC=C1/C(=N/CC)N(C)C
InChIInChI=1S/C13H19N3/c1-5-15-13(16(3)4)11-9-7-6-8-10-12(11)14-2/h6-7,9-10H,2,5,8H2,1,3-4H3/b15-13-
InChIKeyKRWADXXVUVNZQY-SQFISAMPSA-N
MW217.32 g/mol
LogP2.44
Rot. Bonds3

About N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide

N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide (PubChem CID 142229830) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide
PubChem CID142229830
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC NameN'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide
SMILESC=NC1=CCC=CC=C1/C(=N/CC)N(C)C
InChIInChI=1S/C13H19N3/c1-5-15-13(16(3)4)11-9-7-6-8-10-12(11)14-2/h6-7,9-10H,2,5,8H2,1,3-4H3/b15-13-
InChIKeyKRWADXXVUVNZQY-SQFISAMPSA-N
XLogP2.44
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

(7Z)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methyl-4-methylidene-5,6-dihydro-1,3-diazocine
CID 89053548
3-Methylcyclohepta[d]pyrimidin-3-ium
CID 123554973
(2E,4Z)-N,2-bis(ethenyl)-N,N'-dimethylhepta-2,4,6-trienimidamide
CID 134524702
3-[(1Z)-buta-1,3-dienyl]-N,1,5-tris(ethenyl)-4-methyl-6-[(Z)-prop-1-enyl]pyridin-2-imine
CID 134557797
3-(cyclohepta-1,3,6-trien-1-ylmethyl)-6-methyl-4H-pyrimidine
CID 135258687
N,N,2-trimethyl-6H-cyclohepta[d]pyrimidin-4-amine
CID 142228197
N-ethyl-N,2-dimethyl-6H-cyclohepta[d]pyrimidin-4-amine
CID 142229587
2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
CID 143028502
6H-cyclohepta[d]pyrimidine;ethane
CID 143877760
ethane;(3Z)-3-ethylidene-1,5-dimethyl-N-[(Z)-prop-1-enyl]pyrrol-2-imine
CID 145149548
(5Z,7Z)-3-methyl-9-methylidene-2-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4H-1,3-diazonine
CID 146359454
ethane;1-ethenyl-N,3,5-trimethylpyridin-2-imine
CID 168895439

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide?
The IUPAC name of N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide (CID 142229830) is N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide.
What is the SMILES notation for N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide?
The canonical SMILES for N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide is C=NC1=CCC=CC=C1/C(=N/CC)N(C)C.
What is the InChIKey of N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide?
The InChIKey is KRWADXXVUVNZQY-SQFISAMPSA-N. The full InChI is InChI=1S/C13H19N3/c1-5-15-13(16(3)4)11-9-7-6-8-10-12(11)14-2/h6-7,9-10H,2,5,8H2,1,3-4H3/b15-13-.
What are the key properties of N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide?
N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide has a molecular weight of 217.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N,N-dimethyl-7-(methylideneamino)cyclohepta-1,3,6-triene-1-carboximidamide is sourced from PubChem (CID 142229830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).