1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine

C19H31ClN4 — CID 10810249

IUPAC1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClN4/c20-18-10-8-17(9-11-18)16-24(19(21)22)15-5-3-1-2-4-12-23-13-6-7-14-23/h8-11H,1-7,12-16H2,(H3,21,22)
InChIKeyZRIVDXCYPBUSKL-UHFFFAOYSA-N
MW350.94 g/mol
LogP4.08
Rot. Bonds10

About 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine

1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine (PubChem CID 10810249) has the molecular formula C19H31ClN4 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine
PubChem CID10810249
Molecular FormulaC19H31ClN4
Molecular Weight350.94 g/mol
Exact Mass350.22
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClN4/c20-18-10-8-17(9-11-18)16-24(19(21)22)15-5-3-1-2-4-12-23-13-6-7-14-23/h8-11H,1-7,12-16H2,(H3,21,22)
InChIKeyZRIVDXCYPBUSKL-UHFFFAOYSA-N
XLogP4.08
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 54.08
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-(7-pyrrolidin-1-ylheptyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine (CID 10810249) is 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine is [H]/N=C(\N)N(CCCCCCCN1CCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine?
The InChIKey is ZRIVDXCYPBUSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4/c20-18-10-8-17(9-11-18)16-24(19(21)22)15-5-3-1-2-4-12-23-13-6-7-14-23/h8-11H,1-7,12-16H2,(H3,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine?
1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine has a molecular weight of 350.94 g/mol, XLogP of 4.08, 10 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-(7-pyrrolidin-1-ylheptyl)guanidine is sourced from PubChem (CID 10810249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).