1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine

C16H27N5 — CID 75371578

IUPAC1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nccn1C)NC1CCC(C)CC1
InChIInChI=1S/C16H27N5/c1-4-9-18-16(19-12-15-17-10-11-21(15)3)20-14-7-5-13(2)6-8-14/h4,10-11,13-14H,1,5-9,12H2,2-3H3,(H2,18,19,20)
InChIKeyVUISWPSKMHWBON-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.22
Rot. Bonds5

About 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine

1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine (PubChem CID 75371578) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine
PubChem CID75371578
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1nccn1C)NC1CCC(C)CC1
InChIInChI=1S/C16H27N5/c1-4-9-18-16(19-12-15-17-10-11-21(15)3)20-14-7-5-13(2)6-8-14/h4,10-11,13-14H,1,5-9,12H2,2-3H3,(H2,18,19,20)
InChIKeyVUISWPSKMHWBON-UHFFFAOYSA-N
XLogP2.22
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine (CID 75371578) is 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1nccn1C)NC1CCC(C)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine?
The InChIKey is VUISWPSKMHWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-4-9-18-16(19-12-15-17-10-11-21(15)3)20-14-7-5-13(2)6-8-14/h4,10-11,13-14H,1,5-9,12H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine?
1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine has a molecular weight of 289.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 75371578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).