(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide

C16H22N2 — CID 170977404

IUPAC(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide
SMILES[H]/N=C(\C/C=C\CC)N(C)C(=C)C1=CCC=CC=C1
InChIInChI=1S/C16H22N2/c1-4-5-8-13-16(17)18(3)14(2)15-11-9-6-7-10-12-15/h5-9,11-12,17H,2,4,10,13H2,1,3H3/b8-5-,17-16+
InChIKeyIAJJBEFIVXDQEE-PNJGDWDWSA-N
MW242.37 g/mol
LogP4.21
Rot. Bonds5

About (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide

(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide (PubChem CID 170977404) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide.

Molecular Properties

Compound Name(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide
PubChem CID170977404
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide
SMILES[H]/N=C(\C/C=C\CC)N(C)C(=C)C1=CCC=CC=C1
InChIInChI=1S/C16H22N2/c1-4-5-8-13-16(17)18(3)14(2)15-11-9-6-7-10-12-15/h5-9,11-12,17H,2,4,10,13H2,1,3H3/b8-5-,17-16+
InChIKeyIAJJBEFIVXDQEE-PNJGDWDWSA-N
XLogP4.21
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylidene-6-methylideneocta-1,4-dien-2-yl)-N-methylethanimidamide
CID 123226625
N-methyl-N-(6-methylidene-3-methyliminoocta-1,4-dien-2-yl)ethanimidamide
CID 123952851
6-[(1Z)-buta-1,3-dienyl]-5-methyl-1-[(Z)-prop-1-enyl]pyridin-2-imine
CID 132099128
ethane;N-ethyl-N,5-dimethylcyclohepta-1,4,6-triene-1-carboximidamide
CID 141997058
(3Z,5Z)-5-amino-N-[(E)-but-2-en-2-yl]-6-(dimethylamino)-N-methylhepta-3,5-dienimidamide;buta-1,3-diene;ethane
CID 142994746
1-[(E)-but-2-en-2-yl]-5-methylpyridin-2-imine;ethane
CID 143424286
1,5-Dimethyl-3-methylidenepyrrol-2-imine
CID 143618670
ethane;2-ethenyl-4-ethyl-7-methyl-7H-cyclohepta[b]pyrazin-3-imine
CID 144250119
ethane;N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
CID 145212763
5-Ethyl-1-methyl-3-methylidenepyrrol-2-imine
CID 145221788
6-ethenyl-1,4-dimethyl-3,5-dimethylidene-7-[(Z)-prop-1-enyl]-1,4-diazepin-2-imine
CID 145256104
1-[(Z)-2,2-dimethylhex-3-en-3-yl]-3-methyl-3H-azepin-2-imine
CID 153553976

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide?
The IUPAC name of (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide (CID 170977404) is (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide.
What is the SMILES notation for (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide?
The canonical SMILES for (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide is [H]/N=C(\C/C=C\CC)N(C)C(=C)C1=CCC=CC=C1.
What is the InChIKey of (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide?
The InChIKey is IAJJBEFIVXDQEE-PNJGDWDWSA-N. The full InChI is InChI=1S/C16H22N2/c1-4-5-8-13-16(17)18(3)14(2)15-11-9-6-7-10-12-15/h5-9,11-12,17H,2,4,10,13H2,1,3H3/b8-5-,17-16+.
What are the key properties of (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide?
(Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide has a molecular weight of 242.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-cyclohepta-1,4,6-trien-1-ylethenyl)-N-methylhex-3-enimidamide is sourced from PubChem (CID 170977404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).