N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide

C17H25N3 — CID 123663052

IUPACN'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide
SMILESC=NC(=CN/C(CCC)=N/C)C1=CCC(C(=C)C)C=C1
InChIInChI=1S/C17H25N3/c1-6-7-17(19-5)20-12-16(18-4)15-10-8-14(9-11-15)13(2)3/h8,10-12,14H,2,4,6-7,9H2,1,3,5H3,(H,19,20)
InChIKeyBRRCOANHVAANIZ-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.03
Rot. Bonds6

About N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide

N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide (PubChem CID 123663052) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide
PubChem CID123663052
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide
SMILESC=NC(=CN/C(CCC)=N/C)C1=CCC(C(=C)C)C=C1
InChIInChI=1S/C17H25N3/c1-6-7-17(19-5)20-12-16(18-4)15-10-8-14(9-11-15)13(2)3/h8,10-12,14H,2,4,6-7,9H2,1,3,5H3,(H,19,20)
InChIKeyBRRCOANHVAANIZ-UHFFFAOYSA-N
XLogP4.03
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(1,2,3,4-tetrahydropyridin-3-yl)-7-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)-6,7-dihydroquinazolin-4-amine
CID 135128128
(Z)-2-(1-aminoethenyl)-N'-(aminomethyl)-4-fluoro-N-(2-methylimino-3-prop-1-en-2-yl-3,4-dihydro-1H-pyridin-5-yl)pent-2-enimidamide
CID 173739569
2-(1,2-Dihydropyridin-6-yl)-2-(2-methyl-1,4-dihydropyrimidin-4-yl)ethanimine
CID 121280576
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'-(3-methylbut-3-enyl)-N-[(1E)-3-methylocta-1,6-dienyl]-3-pent-2-en-2-ylcyclohexa-1,5-diene-1-carboximidamide
CID 123705184
(Z)-N'-[4-(3,4-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]-2-ethyl-3-(methylamino)pent-2-enimidamide
CID 139398825
ethane;6-[(3Z,5Z)-3-methylnona-3,5-dien-2-yl]-1,8a-dihydro-1,7-naphthyridin-8-amine
CID 141890602
4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrazino[1,2-a]pyrimidine
CID 142511392
ethane;ethene;(Z)-N-[(E)-4-[(6-ethylcyclohexa-1,5-dien-1-yl)amino]but-1-enyl]-3-methyl-2-propan-2-yl-N'-[(E)-prop-1-enyl]pent-3-enimidamide
CID 143659652
N-[[4-(5-methyl-3H-pyrrol-4-yl)cyclohexa-2,4-dien-1-yl]methyl]ethenamine
CID 146358316
(2E)-N-(1-cyclohexa-2,4-dien-1-ylethenyl)-2-ethenyl-N'-ethylpenta-2,4-dienimidamide
CID 155419368
N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide
CID 163243760

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide?
The IUPAC name of N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide (CID 123663052) is N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide.
What is the SMILES notation for N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide?
The canonical SMILES for N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide is C=NC(=CN/C(CCC)=N/C)C1=CCC(C(=C)C)C=C1.
What is the InChIKey of N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide?
The InChIKey is BRRCOANHVAANIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-6-7-17(19-5)20-12-16(18-4)15-10-8-14(9-11-15)13(2)3/h8,10-12,14H,2,4,6-7,9H2,1,3,5H3,(H,19,20).
What are the key properties of N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide?
N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide has a molecular weight of 271.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide is sourced from PubChem (CID 123663052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).