1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine

C22H43N3 — CID 91155784

IUPAC1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine
SMILESCCCCN(C)/C(=N\C1CCCCC1)N(CCCC)C1CCCCC1
InChIInChI=1S/C22H43N3/c1-4-6-18-24(3)22(23-20-14-10-8-11-15-20)25(19-7-5-2)21-16-12-9-13-17-21/h20-21H,4-19H2,1-3H3/b23-22+
InChIKeyULPZKOAYDHKULG-GHVJWSGMSA-N
MW349.61 g/mol
LogP5.84
Rot. Bonds8

About 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine

1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine (PubChem CID 91155784) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine.

Molecular Properties

Compound Name1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine
PubChem CID91155784
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine
SMILESCCCCN(C)/C(=N\C1CCCCC1)N(CCCC)C1CCCCC1
InChIInChI=1S/C22H43N3/c1-4-6-18-24(3)22(23-20-14-10-8-11-15-20)25(19-7-5-2)21-16-12-9-13-17-21/h20-21H,4-19H2,1-3H3/b23-22+
InChIKeyULPZKOAYDHKULG-GHVJWSGMSA-N
XLogP5.84
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.61
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dibutyl-1,2-dicyclohexyl-3-methylguanidine?
The IUPAC name of 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine (CID 91155784) is 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine.
What is the SMILES notation for 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine?
The canonical SMILES for 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine is CCCCN(C)/C(=N\C1CCCCC1)N(CCCC)C1CCCCC1.
What is the InChIKey of 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine?
The InChIKey is ULPZKOAYDHKULG-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H43N3/c1-4-6-18-24(3)22(23-20-14-10-8-11-15-20)25(19-7-5-2)21-16-12-9-13-17-21/h20-21H,4-19H2,1-3H3/b23-22+.
What are the key properties of 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine?
1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine has a molecular weight of 349.61 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1,2-dicyclohexyl-3-methylguanidine is sourced from PubChem (CID 91155784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).