1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine

C11H16ClN5 — CID 161322573

IUPAC1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine
SMILESCC/N=C(\N/C(N)=N/C)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN5/c1-3-15-11(17-10(13)14-2)16-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3,(H4,13,14,15,16,17)
InChIKeySNHNFDYEYORRPM-UHFFFAOYSA-N
MW253.74 g/mol
LogP1.66
Rot. Bonds2

About 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine

1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine (PubChem CID 161322573) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine
PubChem CID161322573
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine
SMILESCC/N=C(\N/C(N)=N/C)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN5/c1-3-15-11(17-10(13)14-2)16-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3,(H4,13,14,15,16,17)
InChIKeySNHNFDYEYORRPM-UHFFFAOYSA-N
XLogP1.66
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine?
The IUPAC name of 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine (CID 161322573) is 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine?
The canonical SMILES for 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine is CC/N=C(\N/C(N)=N/C)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine?
The InChIKey is SNHNFDYEYORRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c1-3-15-11(17-10(13)14-2)16-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3,(H4,13,14,15,16,17).
What are the key properties of 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine?
1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine has a molecular weight of 253.74 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-ethyl-3-(N'-methylcarbamimidoyl)guanidine is sourced from PubChem (CID 161322573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).