methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate

C16H25N3O4 — CID 111236987

IUPACmethyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NC(C)COC
InChIInChI=1S/C16H25N3O4/c1-11(10-21-3)19-16(17-2)18-9-12-6-7-14(22-4)13(8-12)15(20)23-5/h6-8,11H,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyHCEWAHJRPDVKAO-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate

methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate (PubChem CID 111236987) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
PubChem CID111236987
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Namemethyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
SMILESC/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NC(C)COC
InChIInChI=1S/C16H25N3O4/c1-11(10-21-3)19-16(17-2)18-9-12-6-7-14(22-4)13(8-12)15(20)23-5/h6-8,11H,9-10H2,1-5H3,(H2,17,18,19)
InChIKeyHCEWAHJRPDVKAO-UHFFFAOYSA-N
XLogP1.18
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
methyl 5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111232807
methyl 2-methoxy-5-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111376377
methyl 5-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111890874
methyl 5-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111868218
methyl 2-methoxy-5-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzoate;hydroiodide
CID 110981218
methyl 5-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111873610
4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 75467563
methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111844081
methyl 5-[[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111878780
methyl 5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111230247

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate (CID 111236987) is methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate is C/N=C(/NCc1ccc(OC)c(C(=O)OC)c1)NC(C)COC.
What is the InChIKey of methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate?
The InChIKey is HCEWAHJRPDVKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11(10-21-3)19-16(17-2)18-9-12-6-7-14(22-4)13(8-12)15(20)23-5/h6-8,11H,9-10H2,1-5H3,(H2,17,18,19).
What are the key properties of methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate?
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate has a molecular weight of 323.39 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate is sourced from PubChem (CID 111236987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).