2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine

C14H20ClN3O2 — CID 111109013

IUPAC2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cc(Cl)ccc1C/N=C(\N)NCC1CCCO1
InChIInChI=1S/C14H20ClN3O2/c1-19-13-7-11(15)5-4-10(13)8-17-14(16)18-9-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H3,16,17,18)
InChIKeySIJDXJUTKRAQQF-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.93
Rot. Bonds5

About 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine

2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 111109013) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
PubChem CID111109013
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cc(Cl)ccc1C/N=C(\N)NCC1CCCO1
InChIInChI=1S/C14H20ClN3O2/c1-19-13-7-11(15)5-4-10(13)8-17-14(16)18-9-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H3,16,17,18)
InChIKeySIJDXJUTKRAQQF-UHFFFAOYSA-N
XLogP1.93
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
N-[(4-chloro-2-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methoxy]acetamide
CID 95616406
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110926616
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
2-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 46418634
1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840274
methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
CID 51127634
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine (CID 111109013) is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine is COc1cc(Cl)ccc1C/N=C(\N)NCC1CCCO1.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is SIJDXJUTKRAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-19-13-7-11(15)5-4-10(13)8-17-14(16)18-9-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H3,16,17,18).
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 297.79 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111109013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).