1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine

C18H29ClN4 — CID 10337119

IUPAC1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN4/c19-17-9-7-16(8-10-17)15-23(18(20)21)14-4-2-1-3-11-22-12-5-6-13-22/h7-10H,1-6,11-15H2,(H3,20,21)
InChIKeyRBTAQAYFOYCRJJ-UHFFFAOYSA-N
MW336.91 g/mol
LogP3.69
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine

1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine (PubChem CID 10337119) has the molecular formula C18H29ClN4 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine
PubChem CID10337119
Molecular FormulaC18H29ClN4
Molecular Weight336.91 g/mol
Exact Mass336.21
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H29ClN4/c19-17-9-7-16(8-10-17)15-23(18(20)21)14-4-2-1-3-11-22-12-5-6-13-22/h7-10H,1-6,11-15H2,(H3,20,21)
InChIKeyRBTAQAYFOYCRJJ-UHFFFAOYSA-N
XLogP3.69
TPSA56.35 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 ≤ 53.69
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-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine (CID 10337119) is 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine is [H]/N=C(\N)N(CCCCCCN1CCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine?
The InChIKey is RBTAQAYFOYCRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4/c19-17-9-7-16(8-10-17)15-23(18(20)21)14-4-2-1-3-11-22-12-5-6-13-22/h7-10H,1-6,11-15H2,(H3,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine?
1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine has a molecular weight of 336.91 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine is sourced from PubChem (CID 10337119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).