3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide

C16H19N3O — CID 142976190

IUPAC3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)c1cccc(OC)c1)C(\C)=C\C=C/C=C
InChIInChI=1S/C16H19N3O/c1-4-5-6-8-12(2)15(17)19-16(18)13-9-7-10-14(11-13)20-3/h4-11H,1H2,2-3H3,(H3,17,18,19)/b6-5-,12-8+
InChIKeyPHHVAGXTTRFFEC-ZBKAMDABSA-N
MW269.35 g/mol
LogP3.07
Rot. Bonds5

About 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide

3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide (PubChem CID 142976190) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide
PubChem CID142976190
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)c1cccc(OC)c1)C(\C)=C\C=C/C=C
InChIInChI=1S/C16H19N3O/c1-4-5-6-8-12(2)15(17)19-16(18)13-9-7-10-14(11-13)20-3/h4-11H,1H2,2-3H3,(H3,17,18,19)/b6-5-,12-8+
InChIKeyPHHVAGXTTRFFEC-ZBKAMDABSA-N
XLogP3.07
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.07
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[(Z)-prop-1-enyl]penta-2,4-dienimidoyl]benzenecarboximidamide
CID 174316309
bis(N'-ethyl-3-methoxybenzenecarboximidamide);dihydrochloride
CID 175111806
3-methoxy-N'-phenylbenzenecarboximidamide
CID 70654752
(3Z)-4-(3-methoxyphenyl)buta-1,3-diene-1,1,4-triamine
CID 178030390
3-methoxy-N,N-dimethylbenzenecarboximidamide
CID 63182019
1-(3-methoxyphenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]ethanimine
CID 791623
methyl (2E)-2-(3-methoxyphenyl)penta-2,4-dienoate
CID 102389358
[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate
CID 142936511
1-(3-methoxyphenyl)ethylideneazanium
CID 135086476
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
N'-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-methoxybenzenecarboximidamide
CID 121409859
3-bromo-4-(3-methoxyphenoxy)benzenecarboximidamide
CID 82799441

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide?
The IUPAC name of 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide (CID 142976190) is 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide.
What is the SMILES notation for 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide?
The canonical SMILES for 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide is [H]/N=C(/N=C(\N)c1cccc(OC)c1)C(\C)=C\C=C/C=C.
What is the InChIKey of 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide?
The InChIKey is PHHVAGXTTRFFEC-ZBKAMDABSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-5-6-8-12(2)15(17)19-16(18)13-9-7-10-14(11-13)20-3/h4-11H,1H2,2-3H3,(H3,17,18,19)/b6-5-,12-8+.
What are the key properties of 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide?
3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide has a molecular weight of 269.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienimidoyl]benzenecarboximidamide is sourced from PubChem (CID 142976190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).