1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine

C16H25ClN4 — CID 10807460

IUPAC1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
SMILES[H]/N=C(\N)N(CCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-21(16(18)19)12-4-3-11-20-9-1-2-10-20/h5-8H,1-4,9-13H2,(H3,18,19)
InChIKeyAYQFYQSFUHBJIJ-UHFFFAOYSA-N
MW308.86 g/mol
LogP2.91
Rot. Bonds7

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

1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 10807460) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID10807460
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
SMILES[H]/N=C(\N)N(CCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-21(16(18)19)12-4-3-11-20-9-1-2-10-20/h5-8H,1-4,9-13H2,(H3,18,19)
InChIKeyAYQFYQSFUHBJIJ-UHFFFAOYSA-N
XLogP2.91
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 52.91
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'}

Analyze 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine (CID 10807460) is 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine is [H]/N=C(\N)N(CCCCN1CCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is AYQFYQSFUHBJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-21(16(18)19)12-4-3-11-20-9-1-2-10-20/h5-8H,1-4,9-13H2,(H3,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 308.86 g/mol, XLogP of 2.91, 7 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-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 10807460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).