1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine

C23H44N4 — CID 118456448

IUPAC1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine
SMILESCC1(C)CC(N/C(=N/C2CCCCC2)NC2CCCCC2)CC(C)(CN)C1
InChIInChI=1S/C23H44N4/c1-22(2)14-20(15-23(3,16-22)17-24)27-21(25-18-10-6-4-7-11-18)26-19-12-8-5-9-13-19/h18-20H,4-17,24H2,1-3H3,(H2,25,26,27)
InChIKeyOFMFUVQHCZHFEE-UHFFFAOYSA-N
MW376.63 g/mol
LogP4.73
Rot. Bonds4

About 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine

1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine (PubChem CID 118456448) has the molecular formula C23H44N4 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine
PubChem CID118456448
Molecular FormulaC23H44N4
Molecular Weight376.63 g/mol
Exact Mass376.36
IUPAC Name1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine
SMILESCC1(C)CC(N/C(=N/C2CCCCC2)NC2CCCCC2)CC(C)(CN)C1
InChIInChI=1S/C23H44N4/c1-22(2)14-20(15-23(3,16-22)17-24)27-21(25-18-10-6-4-7-11-18)26-19-12-8-5-9-13-19/h18-20H,4-17,24H2,1-3H3,(H2,25,26,27)
InChIKeyOFMFUVQHCZHFEE-UHFFFAOYSA-N
XLogP4.73
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine?
The IUPAC name of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine (CID 118456448) is 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine.
What is the SMILES notation for 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine?
The canonical SMILES for 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine is CC1(C)CC(N/C(=N/C2CCCCC2)NC2CCCCC2)CC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine?
The InChIKey is OFMFUVQHCZHFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4/c1-22(2)14-20(15-23(3,16-22)17-24)27-21(25-18-10-6-4-7-11-18)26-19-12-8-5-9-13-19/h18-20H,4-17,24H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine?
1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine has a molecular weight of 376.63 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-2,3-dicyclohexylguanidine is sourced from PubChem (CID 118456448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).