N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide

C14H22N2 — CID 143886694

IUPACN'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide
SMILESCCC/C(=N\C)NCC1=CCC=C(C)C=C1
InChIInChI=1S/C14H22N2/c1-4-6-14(15-3)16-11-13-8-5-7-12(2)9-10-13/h7-10H,4-6,11H2,1-3H3,(H,15,16)
InChIKeyNLZKQLWPGMKCEQ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.24
Rot. Bonds4

About N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide

N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide (PubChem CID 143886694) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide
PubChem CID143886694
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide
SMILESCCC/C(=N\C)NCC1=CCC=C(C)C=C1
InChIInChI=1S/C14H22N2/c1-4-6-14(15-3)16-11-13-8-5-7-12(2)9-10-13/h7-10H,4-6,11H2,1-3H3,(H,15,16)
InChIKeyNLZKQLWPGMKCEQ-UHFFFAOYSA-N
XLogP3.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.24
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'}

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Related Compounds

N-butyl-1,3-dihydroazepin-2-imine
CID 137197350
N-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)ethyl]-N'-methylethanimidamide
CID 126762958
2-[(3E,5E)-hepta-3,5-dienyl]-4,5-dihydro-1H-imidazole
CID 101024438
N-butyl-2,5-dihydropyridin-6-amine
CID 56627724
N-propyl-2,5-dihydropyridin-6-amine
CID 56630298
(3E,5Z)-N-ethyl-N',3,6,7-tetramethylocta-3,5,7-trienimidamide
CID 89311716
7-ethyl-2,3,4,8-tetrahydro-1H-pyrido[2,3-b]azepine
CID 91251223
N'-methyl-N-(3-methylhex-3-enyl)propanimidamide
CID 91334191
2-[(5Z,7Z)-2-[(3Z)-penta-1,3-dien-2-yl]-4,9-dihydro-1H-1,3-diazonin-5-yl]prop-2-en-1-amine
CID 118186576
N-(2,6-dimethylhepta-2,5-dien-4-yl)-3,4-dihydro-2H-pyrrol-5-amine
CID 121451327
2-[(Z,4E)-4-cyclohexa-2,4-dien-1-ylidenebut-2-enyl]-4,6-dimethyl-1,4-dihydro-1,3,5-triazine
CID 122600421
(2E,3Z)-2-ethylidene-N,N',5-trimethylhexa-3,5-dienimidamide
CID 123185969

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide?
The IUPAC name of N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide (CID 143886694) is N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide.
What is the SMILES notation for N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide?
The canonical SMILES for N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide is CCC/C(=N\C)NCC1=CCC=C(C)C=C1.
What is the InChIKey of N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide?
The InChIKey is NLZKQLWPGMKCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-4-6-14(15-3)16-11-13-8-5-7-12(2)9-10-13/h7-10H,4-6,11H2,1-3H3,(H,15,16).
What are the key properties of N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide?
N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide has a molecular weight of 218.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(5-methylcyclohepta-1,4,6-trien-1-yl)methyl]butanimidamide is sourced from PubChem (CID 143886694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).