1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine

C17H31N3 — CID 143398987

IUPAC1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine
SMILESC=CC/N=C(\NC(C)CCCCC)NC1C=CCCC1
InChIInChI=1S/C17H31N3/c1-4-6-8-11-15(3)19-17(18-14-5-2)20-16-12-9-7-10-13-16/h5,9,12,15-16H,2,4,6-8,10-11,13-14H2,1,3H3,(H2,18,19,20)
InChIKeyVBTOIKCZOWDEGP-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.79
Rot. Bonds8

About 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine

1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine (PubChem CID 143398987) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine
PubChem CID143398987
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine
SMILESC=CC/N=C(\NC(C)CCCCC)NC1C=CCCC1
InChIInChI=1S/C17H31N3/c1-4-6-8-11-15(3)19-17(18-14-5-2)20-16-12-9-7-10-13-16/h5,9,12,15-16H,2,4,6-8,10-11,13-14H2,1,3H3,(H2,18,19,20)
InChIKeyVBTOIKCZOWDEGP-UHFFFAOYSA-N
XLogP3.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

2-[(Z)-octadec-9-enyl]-1-[8-[[N'-[(Z)-octadec-9-enyl]carbamimidoyl]amino]octyl]guanidine
CID 172444260
1-[4-(diaminomethylideneamino)butyl]-2-[(Z)-octadec-9-enyl]guanidine
CID 172446834
1-(4-aminobutyl)-2-[(Z)-octadec-9-enyl]guanidine
CID 172448694
2-(8-aminooctyl)-1-[(Z)-octadec-9-enyl]guanidine
CID 172459535
2-decyl-1-[(Z)-octadec-9-enyl]guanidine
CID 172460300
1-(4-aminobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172462374
1-(4-aminobutyl)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl]guanidine
CID 172465396
2-(8-aminooctyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172469274
1-[8-(diaminomethylideneamino)octyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172471824
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 176525751

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine (CID 143398987) is 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine is C=CC/N=C(\NC(C)CCCCC)NC1C=CCCC1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine?
The InChIKey is VBTOIKCZOWDEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-4-6-8-11-15(3)19-17(18-14-5-2)20-16-12-9-7-10-13-16/h5,9,12,15-16H,2,4,6-8,10-11,13-14H2,1,3H3,(H2,18,19,20).
What are the key properties of 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine?
1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine has a molecular weight of 277.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-heptan-2-yl-2-prop-2-enylguanidine is sourced from PubChem (CID 143398987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).