2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

C18H24N4O4 — CID 111201806

IUPAC2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N4O4/c1-19-18(22-12-17(23)20-11-14-5-4-8-26-14)21-10-13-6-7-15(24-2)16(9-13)25-3/h4-9H,10-12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeySCQCCWHETNWXKL-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.28
Rot. Bonds8

About 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 111201806) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID111201806
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESC/N=C(\NCC(=O)NCc1ccco1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N4O4/c1-19-18(22-12-17(23)20-11-14-5-4-8-26-14)21-10-13-6-7-15(24-2)16(9-13)25-3/h4-9H,10-12H2,1-3H3,(H,20,23)(H2,19,21,22)
InChIKeySCQCCWHETNWXKL-UHFFFAOYSA-N
XLogP1.28
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.28
H-Bond Donors ≤ 53
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

2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111574163
methyl 5-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 110934897
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
2-[[N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111580850
2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111246098
2-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 110933659
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111393492
N-[3-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111201000
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111411071
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (CID 111201806) is 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is C/N=C(\NCC(=O)NCc1ccco1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is SCQCCWHETNWXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-19-18(22-12-17(23)20-11-14-5-4-8-26-14)21-10-13-6-7-15(24-2)16(9-13)25-3/h4-9H,10-12H2,1-3H3,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 360.41 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 111201806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).