1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine

C18H29ClN4 — CID 21334585

IUPAC1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC1CCC(CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H29ClN4/c1-20-18(21-2)23-13-16-5-3-14(4-6-16)11-22-12-15-7-9-17(19)10-8-15/h7-10,14,16,22H,3-6,11-13H2,1-2H3,(H2,20,21,23)
InChIKeyOSEBYODBYMBZRC-UHFFFAOYSA-N
MW336.91 g/mol
LogP3.03
Rot. Bonds6

About 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine

1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine (PubChem CID 21334585) has the molecular formula C18H29ClN4 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine
PubChem CID21334585
Molecular FormulaC18H29ClN4
Molecular Weight336.91 g/mol
Exact Mass336.21
IUPAC Name1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC1CCC(CNCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H29ClN4/c1-20-18(21-2)23-13-16-5-3-14(4-6-16)11-22-12-15-7-9-17(19)10-8-15/h7-10,14,16,22H,3-6,11-13H2,1-2H3,(H2,20,21,23)
InChIKeyOSEBYODBYMBZRC-UHFFFAOYSA-N
XLogP3.03
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
4-chloro-N-cyclohexyl-N'-methylbenzenecarboximidamide;hydrochloride
CID 15945810
1-[2-[(4-Chlorophenyl)methylamino]ethoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44522926

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine (CID 21334585) is 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine is C/N=C(\NC)NCC1CCC(CNCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine?
The InChIKey is OSEBYODBYMBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4/c1-20-18(21-2)23-13-16-5-3-14(4-6-16)11-22-12-15-7-9-17(19)10-8-15/h7-10,14,16,22H,3-6,11-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine?
1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine has a molecular weight of 336.91 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 21334585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).