1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine

C12H19N5O — CID 24839332

IUPAC1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)/C(N)=N/Cc1ccccc1OCC
InChIInChI=1S/C12H19N5O/c1-3-18-10-7-5-4-6-9(10)8-16-12(15)17(2)11(13)14/h4-7H,3,8H2,1-2H3,(H3,13,14)(H2,15,16)
InChIKeyMFHWFORCHQRZLK-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.73
Rot. Bonds4

About 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine

1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine (PubChem CID 24839332) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine
PubChem CID24839332
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)/C(N)=N/Cc1ccccc1OCC
InChIInChI=1S/C12H19N5O/c1-3-18-10-7-5-4-6-9(10)8-16-12(15)17(2)11(13)14/h4-7H,3,8H2,1-2H3,(H3,13,14)(H2,15,16)
InChIKeyMFHWFORCHQRZLK-UHFFFAOYSA-N
XLogP0.73
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
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-[(2-ethoxyphenyl)methyl]-1,1-diethylguanidine
CID 111044278
2-[(2-ethoxyphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 111044300
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
(2-ethoxyphenyl)methyldiazene
CID 123983555
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810186
2-[2-(2-ethoxyphenyl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111100154
2-chloro-3-(2-ethoxyphenyl)propanimidamide
CID 141327609
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine
CID 24839276
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339
1-carbamimidoyl-2-[(3,4-dichlorophenyl)methyl]-1-methylguanidine
CID 24839304
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine?
The IUPAC name of 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine (CID 24839332) is 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine?
The canonical SMILES for 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine is [H]/N=C(\N)N(C)/C(N)=N/Cc1ccccc1OCC.
What is the InChIKey of 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine?
The InChIKey is MFHWFORCHQRZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-3-18-10-7-5-4-6-9(10)8-16-12(15)17(2)11(13)14/h4-7H,3,8H2,1-2H3,(H3,13,14)(H2,15,16).
What are the key properties of 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine?
1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine has a molecular weight of 249.32 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-[(2-ethoxyphenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 24839332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).