1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine

C15H22ClN3O — CID 111294649

IUPAC1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O/c1-17-15(18-10-13-7-5-9-20-13)19(2)11-12-6-3-4-8-14(12)16/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,17,18)
InChIKeyHUTADPPAWCOQLR-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.53
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111294649) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111294649
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCCO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O/c1-17-15(18-10-13-7-5-9-20-13)19(2)11-12-6-3-4-8-14(12)16/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,17,18)
InChIKeyHUTADPPAWCOQLR-UHFFFAOYSA-N
XLogP2.53
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

1-[(2-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine
CID 119131610
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111281675
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
1-[(2-chlorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119154786
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420
3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111287173
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111308270
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111294838
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124748989
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111287005

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine (CID 111294649) is 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(\NCC1CCCO1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is HUTADPPAWCOQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-17-15(18-10-13-7-5-9-20-13)19(2)11-12-6-3-4-8-14(12)16/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine?
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 295.81 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111294649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).