1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C14H19ClN4O2 — CID 111040302

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C14H19ClN4O2/c1-21-12-5-4-10(8-11(12)15)18-14(16)17-9-13(20)19-6-2-3-7-19/h4-5,8H,2-3,6-7,9H2,1H3,(H3,16,17,18)
InChIKeyAHABCPWDXOROGJ-UHFFFAOYSA-N
MW310.79 g/mol
LogP1.70
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111040302) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111040302
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(=O)N2CCCC2)cc1Cl
InChIInChI=1S/C14H19ClN4O2/c1-21-12-5-4-10(8-11(12)15)18-14(16)17-9-13(20)19-6-2-3-7-19/h4-5,8H,2-3,6-7,9H2,1H3,(H3,16,17,18)
InChIKeyAHABCPWDXOROGJ-UHFFFAOYSA-N
XLogP1.70
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.70
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

N-(3-chloro-4-methoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942046
1-(3,4-dimethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058301
2-[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089345
1-(2,5-dimethoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058327
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
1-(azepan-1-yl)-3-(3-chloro-4-methoxyanilino)propan-1-one
CID 109033534
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylpiperidin-2-yl)methyl]guanidine
CID 120973631
1-(3-chloro-4-methoxyphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973790

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111040302) is 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is COc1ccc(N/C(N)=N/CC(=O)N2CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is AHABCPWDXOROGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O2/c1-21-12-5-4-10(8-11(12)15)18-14(16)17-9-13(20)19-6-2-3-7-19/h4-5,8H,2-3,6-7,9H2,1H3,(H3,16,17,18).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 310.79 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111040302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).