2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine

C17H27ClN4 — CID 10782132

IUPAC2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine
SMILESN/C(=N\Cc1ccc(Cl)cc1)NCCCCCN1CCCC1
InChIInChI=1S/C17H27ClN4/c18-16-8-6-15(7-9-16)14-21-17(19)20-10-2-1-3-11-22-12-4-5-13-22/h6-9H,1-5,10-14H2,(H3,19,20,21)
InChIKeyRTXRXZSVISGTAM-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.01
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine

2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine (PubChem CID 10782132) has the molecular formula C17H27ClN4 and a molecular weight of 322.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine
PubChem CID10782132
Molecular FormulaC17H27ClN4
Molecular Weight322.88 g/mol
Exact Mass322.19
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine
SMILESN/C(=N\Cc1ccc(Cl)cc1)NCCCCCN1CCCC1
InChIInChI=1S/C17H27ClN4/c18-16-8-6-15(7-9-16)14-21-17(19)20-10-2-1-3-11-22-12-4-5-13-22/h6-9H,1-5,10-14H2,(H3,19,20,21)
InChIKeyRTXRXZSVISGTAM-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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-(5-pyrrolidin-1-ylpentyl)guanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine (CID 10782132) is 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine is N/C(=N\Cc1ccc(Cl)cc1)NCCCCCN1CCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine?
The InChIKey is RTXRXZSVISGTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4/c18-16-8-6-15(7-9-16)14-21-17(19)20-10-2-1-3-11-22-12-4-5-13-22/h6-9H,1-5,10-14H2,(H3,19,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine?
2-[(4-chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine has a molecular weight of 322.88 g/mol, XLogP of 3.01, 8 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-(5-pyrrolidin-1-ylpentyl)guanidine is sourced from PubChem (CID 10782132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).