methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate

C18H27N3O3 — CID 110957906

IUPACmethyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)NC1CCCCC1
InChIInChI=1S/C18H27N3O3/c1-19-18(21-14-7-5-4-6-8-14)20-12-13-9-10-16(23-2)15(11-13)17(22)24-3/h9-11,14H,4-8,12H2,1-3H3,(H2,19,20,21)
InChIKeyNPLJZBZITNGXNL-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.48
Rot. Bonds5

About methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate

methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate (PubChem CID 110957906) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
PubChem CID110957906
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)NC1CCCCC1
InChIInChI=1S/C18H27N3O3/c1-19-18(21-14-7-5-4-6-8-14)20-12-13-9-10-16(23-2)15(11-13)17(22)24-3/h9-11,14H,4-8,12H2,1-3H3,(H2,19,20,21)
InChIKeyNPLJZBZITNGXNL-UHFFFAOYSA-N
XLogP2.48
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111397081
tert-butyl 3-[[N-[(4-methoxy-3-methoxycarbonylphenyl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465460
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109459358
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
1-cyclohexyl-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110958176
1-cyclopentyl-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991294
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate (CID 110957906) is methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate is C/N=C(\NCc1ccc(OC)c(C(=O)OC)c1)NC1CCCCC1.
What is the InChIKey of methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate?
The InChIKey is NPLJZBZITNGXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-18(21-14-7-5-4-6-8-14)20-12-13-9-10-16(23-2)15(11-13)17(22)24-3/h9-11,14H,4-8,12H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate?
methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate has a molecular weight of 333.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 110957906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).