1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

C14H19Cl2N3O — CID 111197454

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC1CCOC1
InChIInChI=1S/C14H19Cl2N3O/c1-17-14(18-7-10-4-5-20-9-10)19-8-11-2-3-12(15)6-13(11)16/h2-3,6,10H,4-5,7-9H2,1H3,(H2,17,18,19)
InChIKeyAOLZWFOLRDUHDU-UHFFFAOYSA-N
MW316.23 g/mol
LogP2.69
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 111197454) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID111197454
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC1CCOC1
InChIInChI=1S/C14H19Cl2N3O/c1-17-14(18-7-10-4-5-20-9-10)19-8-11-2-3-12(15)6-13(11)16/h2-3,6,10H,4-5,7-9H2,1H3,(H2,17,18,19)
InChIKeyAOLZWFOLRDUHDU-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197584
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644108
2-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43193588
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
N-[(2,5-dichlorophenyl)methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 96982783
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109391708
1-[3-(cyclopropylmethoxy)propyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111197715
N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111198153
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197586
1-[(2,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109391707
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111197818

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine (CID 111197454) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1ccc(Cl)cc1Cl)NCC1CCOC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is AOLZWFOLRDUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O/c1-17-14(18-7-10-4-5-20-9-10)19-8-11-2-3-12(15)6-13(11)16/h2-3,6,10H,4-5,7-9H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine?
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 316.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 111197454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).