1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine

C23H45N3 — CID 90915963

IUPAC1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine
SMILESCCCCCN(/C(=N/C1CCCCC1)N(C)CCCC)C1CCCCC1
InChIInChI=1S/C23H45N3/c1-4-6-14-20-26(22-17-12-9-13-18-22)23(25(3)19-7-5-2)24-21-15-10-8-11-16-21/h21-22H,4-20H2,1-3H3/b24-23+
InChIKeyRISGKMNVHSKIRR-WCWDXBQESA-N
MW363.63 g/mol
LogP6.23
Rot. Bonds9

About 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine

1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine (PubChem CID 90915963) has the molecular formula C23H45N3 and a molecular weight of 363.63 g/mol. Its IUPAC name is 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine
PubChem CID90915963
Molecular FormulaC23H45N3
Molecular Weight363.63 g/mol
Exact Mass363.36
IUPAC Name1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine
SMILESCCCCCN(/C(=N/C1CCCCC1)N(C)CCCC)C1CCCCC1
InChIInChI=1S/C23H45N3/c1-4-6-14-20-26(22-17-12-9-13-18-22)23(25(3)19-7-5-2)24-21-15-10-8-11-16-21/h21-22H,4-20H2,1-3H3/b24-23+
InChIKeyRISGKMNVHSKIRR-WCWDXBQESA-N
XLogP6.23
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 56.23
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine?
The IUPAC name of 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine (CID 90915963) is 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine.
What is the SMILES notation for 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine?
The canonical SMILES for 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine is CCCCCN(/C(=N/C1CCCCC1)N(C)CCCC)C1CCCCC1.
What is the InChIKey of 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine?
The InChIKey is RISGKMNVHSKIRR-WCWDXBQESA-N. The full InChI is InChI=1S/C23H45N3/c1-4-6-14-20-26(22-17-12-9-13-18-22)23(25(3)19-7-5-2)24-21-15-10-8-11-16-21/h21-22H,4-20H2,1-3H3/b24-23+.
What are the key properties of 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine?
1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine has a molecular weight of 363.63 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dicyclohexyl-1-methyl-3-pentylguanidine is sourced from PubChem (CID 90915963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).