1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine

C20H33ClN4 — CID 10716035

IUPAC1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN4/c21-19-11-9-18(10-12-19)17-25(20(22)23)16-6-4-2-1-3-5-13-24-14-7-8-15-24/h9-12H,1-8,13-17H2,(H3,22,23)
InChIKeyCUKXWMLXTIIQHF-UHFFFAOYSA-N
MW364.97 g/mol
LogP4.47
Rot. Bonds11

About 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine

1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine (PubChem CID 10716035) has the molecular formula C20H33ClN4 and a molecular weight of 364.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine
PubChem CID10716035
Molecular FormulaC20H33ClN4
Molecular Weight364.97 g/mol
Exact Mass364.24
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCCCCN1CCCC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN4/c21-19-11-9-18(10-12-19)17-25(20(22)23)16-6-4-2-1-3-5-13-24-14-7-8-15-24/h9-12H,1-8,13-17H2,(H3,22,23)
InChIKeyCUKXWMLXTIIQHF-UHFFFAOYSA-N
XLogP4.47
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.97
LogP ≤ 54.47
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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Related Compounds

JB 98064
CID 10810249
1-[2-(4-Chlorophenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 10733647
2-[(4-Chlorophenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9862373
1-(4-Chlorobenzyl)-1-(5-(pyrrolidin-1-yl)pentyl)guanidine
CID 9930604
1-[(4-Chlorophenyl)methyl]-1-(6-pyrrolidin-1-ylhexyl)guanidine
CID 10337119
1-[2-(4-Chlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10568910
1-[2-(4-Chlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 10639616
2-[(4-Chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
CID 10733648
2-[(4-Chlorophenyl)methyl]-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10782132
1-[(4-Chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine
CID 10807460
1-[(4-Chlorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 45483583
1-[(4-Chlorophenyl)methyl]-6-cyclopropyl-6-methyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 56658454

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine (CID 10716035) is 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine is [H]/N=C(\N)N(CCCCCCCCN1CCCC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine?
The InChIKey is CUKXWMLXTIIQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4/c21-19-11-9-18(10-12-19)17-25(20(22)23)16-6-4-2-1-3-5-13-24-14-7-8-15-24/h9-12H,1-8,13-17H2,(H3,22,23).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine?
1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine has a molecular weight of 364.97 g/mol, XLogP of 4.47, 11 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-(8-pyrrolidin-1-yloctyl)guanidine is sourced from PubChem (CID 10716035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).