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

C16H25ClN4 — CID 10733648

IUPAC2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESN/C(=N\Cc1ccc(Cl)cc1)NCCCCN1CCCC1
InChIInChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-20-16(18)19-9-1-2-10-21-11-3-4-12-21/h5-8H,1-4,9-13H2,(H3,18,19,20)
InChIKeySSNHFYZOWVQRNS-UHFFFAOYSA-N
MW308.86 g/mol
LogP2.62
Rot. Bonds7

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

2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 10733648) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID10733648
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESN/C(=N\Cc1ccc(Cl)cc1)NCCCCN1CCCC1
InChIInChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-20-16(18)19-9-1-2-10-21-11-3-4-12-21/h5-8H,1-4,9-13H2,(H3,18,19,20)
InChIKeySSNHFYZOWVQRNS-UHFFFAOYSA-N
XLogP2.62
TPSA53.65 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 ≤ 52.62
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 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine (CID 10733648) is 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine is N/C(=N\Cc1ccc(Cl)cc1)NCCCCN1CCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is SSNHFYZOWVQRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-20-16(18)19-9-1-2-10-21-11-3-4-12-21/h5-8H,1-4,9-13H2,(H3,18,19,20).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine?
2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 308.86 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 10733648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).