1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine

C18H29ClN4 — CID 10568910

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine
SMILESN/C(=N\CCCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN4/c19-17-8-6-16(7-9-17)10-12-22-18(20)21-11-2-1-3-13-23-14-4-5-15-23/h6-9H,1-5,10-15H2,(H3,20,21,22)
InChIKeyYQVWZXWPAGWKNS-UHFFFAOYSA-N
MW336.91 g/mol
LogP3.05
Rot. Bonds9

About 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine

1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine (PubChem CID 10568910) has the molecular formula C18H29ClN4 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine
PubChem CID10568910
Molecular FormulaC18H29ClN4
Molecular Weight336.91 g/mol
Exact Mass336.21
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine
SMILESN/C(=N\CCCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN4/c19-17-8-6-16(7-9-17)10-12-22-18(20)21-11-2-1-3-13-23-14-4-5-15-23/h6-9H,1-5,10-15H2,(H3,20,21,22)
InChIKeyYQVWZXWPAGWKNS-UHFFFAOYSA-N
XLogP3.05
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine (CID 10568910) is 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine is N/C(=N\CCCCCN1CCCC1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine?
The InChIKey is YQVWZXWPAGWKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4/c19-17-8-6-16(7-9-17)10-12-22-18(20)21-11-2-1-3-13-23-14-4-5-15-23/h6-9H,1-5,10-15H2,(H3,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine has a molecular weight of 336.91 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine is sourced from PubChem (CID 10568910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).