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

C17H27ClN4 — CID 10639616

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESN/C(=N\CCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4/c18-16-7-5-15(6-8-16)9-11-21-17(19)20-10-1-2-12-22-13-3-4-14-22/h5-8H,1-4,9-14H2,(H3,19,20,21)
InChIKeyDOBBEXOPHGZHJW-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.66
Rot. Bonds8

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

1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 10639616) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID10639616
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESN/C(=N\CCCCN1CCCC1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN4/c18-16-7-5-15(6-8-16)9-11-21-17(19)20-10-1-2-12-22-13-3-4-14-22/h5-8H,1-4,9-14H2,(H3,19,20,21)
InChIKeyDOBBEXOPHGZHJW-UHFFFAOYSA-N
XLogP2.66
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.66
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-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine (CID 10639616) is 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine is N/C(=N\CCCCN1CCCC1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is DOBBEXOPHGZHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c18-16-7-5-15(6-8-16)9-11-21-17(19)20-10-1-2-12-22-13-3-4-14-22/h5-8H,1-4,9-14H2,(H3,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 322.88 g/mol, XLogP of 2.66, 8 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-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 10639616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).