4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane

C18H23N3 — CID 143027018

IUPAC4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane
SMILESC=C/C=c1/nc(C2=CC=C(N)C=CC2)[nH]/c1=C/C=C.CC
InChIInChI=1S/C16H17N3.C2H6/c1-3-6-14-15(7-4-2)19-16(18-14)12-8-5-9-13(17)11-10-12;1-2/h3-7,9-11H,1-2,8,17H2,(H,18,19);1-2H3/b14-6+,15-7+;
InChIKeyBKLHYTRWKRKMBW-MVKHDFDESA-N
MW281.40 g/mol
LogP2.55
Rot. Bonds3

About 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane

4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane (PubChem CID 143027018) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane.

Molecular Properties

Compound Name4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane
PubChem CID143027018
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane
SMILESC=C/C=c1/nc(C2=CC=C(N)C=CC2)[nH]/c1=C/C=C.CC
InChIInChI=1S/C16H17N3.C2H6/c1-3-6-14-15(7-4-2)19-16(18-14)12-8-5-9-13(17)11-10-12;1-2/h3-7,9-11H,1-2,8,17H2,(H,18,19);1-2H3/b14-6+,15-7+;
InChIKeyBKLHYTRWKRKMBW-MVKHDFDESA-N
XLogP2.55
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(3E,5Z)-7-fluoro-2-methylhepta-1,3,5-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]butanimidamide
CID 139418781
(4E,5E)-5-butylidene-4-(2-fluoroethylidene)-2-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1H-imidazole
CID 144356739
1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
CID 89231364
4-[(2-cyclopropyl-5-methylidene-1H-imidazol-4-ylidene)methyl]-N-methyl-3-methylidenepent-4-en-2-imine
CID 123413107
5-ethyl-3-methylidene-N-prop-1-en-2-ylpyrrol-2-amine
CID 123749804
N-[(1E)-1-cyclopenta-1,3-dien-1-yl-2-methylbuta-1,3-dienyl]-N'-methylethanimidamide
CID 132127354
(3Z)-N,5-dimethyl-3-propylidene-1H-pyrrol-2-imine
CID 137291304
2,6-Dimethyl-3,7-dihydrocyclohepta[d]imidazole
CID 137466708
(4E,5E)-4-pentylidene-5-prop-2-enylidene-2-propyl-1H-imidazole
CID 137466850
ethane;5-ethenyl-12-methyl-6-[(Z)-prop-1-enyl]-2,4,8-triazatricyclo[7.5.0.03,7]tetradeca-1(14),2,5,7,9,11-hexaene
CID 141770769
(4E,5E)-2-methyl-5-(3-methylbut-2-enylidene)-4-propylidene-1H-imidazole
CID 141790736
N-[[(4Z)-5-(cyclohexa-1,5-dien-1-ylmethylimino)-4-[1-(methylideneamino)ethylidene]-1H-pyrrol-2-yl]methyl]-N-propylpropan-1-amine;ethane
CID 142154822

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane?
The IUPAC name of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane (CID 143027018) is 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane.
What is the SMILES notation for 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane?
The canonical SMILES for 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane is C=C/C=c1/nc(C2=CC=C(N)C=CC2)[nH]/c1=C/C=C.CC.
What is the InChIKey of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane?
The InChIKey is BKLHYTRWKRKMBW-MVKHDFDESA-N. The full InChI is InChI=1S/C16H17N3.C2H6/c1-3-6-14-15(7-4-2)19-16(18-14)12-8-5-9-13(17)11-10-12;1-2/h3-7,9-11H,1-2,8,17H2,(H,18,19);1-2H3/b14-6+,15-7+;.
What are the key properties of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane?
4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane has a molecular weight of 281.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine;ethane is sourced from PubChem (CID 143027018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).