2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine

C12H21N3 — CID 142083489

IUPAC2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine
SMILESC=C/C=C\C(N/C(N)=N/CC)=C(\C)CC
InChIInChI=1S/C12H21N3/c1-5-8-9-11(10(4)6-2)15-12(13)14-7-3/h5,8-9H,1,6-7H2,2-4H3,(H3,13,14,15)/b9-8-,11-10+
InChIKeyPGFJFQXPJGWHCE-QNRZBPGKSA-N
MW207.32 g/mol
LogP2.34
Rot. Bonds5

About 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine

2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine (PubChem CID 142083489) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine
PubChem CID142083489
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine
SMILESC=C/C=C\C(N/C(N)=N/CC)=C(\C)CC
InChIInChI=1S/C12H21N3/c1-5-8-9-11(10(4)6-2)15-12(13)14-7-3/h5,8-9H,1,6-7H2,2-4H3,(H3,13,14,15)/b9-8-,11-10+
InChIKeyPGFJFQXPJGWHCE-QNRZBPGKSA-N
XLogP2.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1H-cyclohepta[d]pyrimidin-2-amine
CID 87501230
5-[(Z)-but-1-enyl]-6-methyl-1,4-dihydropyrimidine
CID 89336052
5-[(1E,3E)-2,3-dimethylhexa-1,3,5-trienyl]-6-methyl-1,4-dihydropyrimidin-4-amine
CID 123303165
CID 123501736
CID 123501736
2-chloro-5-ethyl-6-[(Z)-prop-1-enyl]-1,4-dihydropyrimidine
CID 123733809
1-[(2Z,5Z)-3-amino-2-(methylamino)-4-methylidenehepta-2,5-dienyl]-2-methylguanidine
CID 134310260
N'-ethyl-N-[(3Z)-hexa-1,3-dien-2-yl]methanimidamide
CID 138528224
1-Cyclohexa-1,5-dien-1-yl-2-methylguanidine
CID 143088471
ethane;5-ethenyl-1-methyl-6-[(Z)-prop-1-enyl]-4H-pyrimidin-2-amine
CID 143800881
2-methyl-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]guanidine
CID 144190799
N'-methyl-N-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]methanimidamide
CID 144628429
ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine
CID 145203944

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine?
The IUPAC name of 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine (CID 142083489) is 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine?
The canonical SMILES for 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine is C=C/C=C\C(N/C(N)=N/CC)=C(\C)CC.
What is the InChIKey of 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine?
The InChIKey is PGFJFQXPJGWHCE-QNRZBPGKSA-N. The full InChI is InChI=1S/C12H21N3/c1-5-8-9-11(10(4)6-2)15-12(13)14-7-3/h5,8-9H,1,6-7H2,2-4H3,(H3,13,14,15)/b9-8-,11-10+.
What are the key properties of 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine?
2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine has a molecular weight of 207.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine is sourced from PubChem (CID 142083489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).