methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

C21H33N3O4 — CID 111397081

IUPACmethyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C21H33N3O4/c1-22-21(23-12-7-13-28-17-8-5-4-6-9-17)24-15-16-10-11-19(26-2)18(14-16)20(25)27-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyKEDVVXKKUAMQAW-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.89
Rot. Bonds9

About methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 111397081) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
PubChem CID111397081
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namemethyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(OC)c(C(=O)OC)c1
InChIInChI=1S/C21H33N3O4/c1-22-21(23-12-7-13-28-17-8-5-4-6-9-17)24-15-16-10-11-19(26-2)18(14-16)20(25)27-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H2,22,23,24)
InChIKeyKEDVVXKKUAMQAW-UHFFFAOYSA-N
XLogP2.89
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111787033
1-(3-cyclohexyloxypropyl)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine
CID 111396917
methyl 5-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111162082
methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
CID 110957906
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111398145
methyl 4-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111576110
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
1-(3-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (CID 111397081) is methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is C/N=C(\NCCCOC1CCCCC1)NCc1ccc(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is KEDVVXKKUAMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-22-21(23-12-7-13-28-17-8-5-4-6-9-17)24-15-16-10-11-19(26-2)18(14-16)20(25)27-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H2,22,23,24).
What are the key properties of methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 391.51 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111397081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).