N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine

C16H17N3 — CID 90804757

IUPACN-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine
SMILESC=CC=C(/N=C/C)c1nc2c([nH]1)=CC=C=C(C)CC=2
InChIInChI=1S/C16H17N3/c1-4-7-15(17-5-2)16-18-13-9-6-8-12(3)10-11-14(13)19-16/h4-7,9,11H,1,10H2,2-3H3,(H,18,19)/b13-9?,14-11?,15-7?,17-5+
InChIKeyMBZCNPXRWCDVAW-CTZDVWPTSA-N
MW251.33 g/mol
LogP2.09
Rot. Bonds3

About N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine

N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine (PubChem CID 90804757) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine
PubChem CID90804757
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC NameN-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine
SMILESC=CC=C(/N=C/C)c1nc2c([nH]1)=CC=C=C(C)CC=2
InChIInChI=1S/C16H17N3/c1-4-7-15(17-5-2)16-18-13-9-6-8-12(3)10-11-14(13)19-16/h4-7,9,11H,1,10H2,2-3H3,(H,18,19)/b13-9?,14-11?,15-7?,17-5+
InChIKeyMBZCNPXRWCDVAW-CTZDVWPTSA-N
XLogP2.09
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylidene-5-prop-2-enylidene-1H-imidazol-2-yl)-5-methyl-4H-azepine
CID 91092395
N-[(5Z,6E)-6-[(Z)-but-2-enylidene]-5-ethylidene-2-pyridinyl]-2,3-dihydropyrazin-5-amine
CID 117813789
N-[(5Z,6E)-5-[(Z)-but-2-enylidene]-6-ethylidene-3-pyridinyl]-2,3-dihydropyrazin-5-amine
CID 117813887
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
N-[(1Z)-1-[(4E,5E)-4-ethylidene-5-prop-2-enylidene-1H-imidazol-2-yl]buta-1,3-dienyl]prop-2-en-1-imine
CID 134369176
ethane;(5E)-5-ethylidene-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-[(Z)-prop-1-enyl]-1H-imidazol-4-imine
CID 142874761
N'-[(1Z,4Z)-3-methylidene-4-(prop-1-en-2-yliminomethyl)hexa-1,4-dienyl]-N-prop-1-en-2-ylethanimidamide
CID 144192845
ethane;(4E)-2-methyl-5-methylidene-4-(2-methylidenebutylidene)-1H-imidazole
CID 144461244
ethane;[(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1H-imidazol-2-yl]methanamine
CID 153387794
(5E)-5-[(Z)-2,4-dimethylpent-2-enylidene]-2-methyl-1,4-dihydroimidazole
CID 163755521
(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole
CID 166995229
N'-[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]-N-[(2Z,4E)-6-methyl-1-(methylideneamino)octa-2,4,7-trien-4-yl]ethanimidamide
CID 170229348

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine?
The IUPAC name of N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine (CID 90804757) is N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine is C=CC=C(/N=C/C)c1nc2c([nH]1)=CC=C=C(C)CC=2.
What is the InChIKey of N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine?
The InChIKey is MBZCNPXRWCDVAW-CTZDVWPTSA-N. The full InChI is InChI=1S/C16H17N3/c1-4-7-15(17-5-2)16-18-13-9-6-8-12(3)10-11-14(13)19-16/h4-7,9,11H,1,10H2,2-3H3,(H,18,19)/b13-9?,14-11?,15-7?,17-5+.
What are the key properties of N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine?
N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine has a molecular weight of 251.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-methyl-1,5-dihydrocycloocta[d]imidazol-2-yl)buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 90804757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).