2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide

C20H24N4O7 — CID 118709824

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide
SMILESCOc1ccc(C/N=C(\N)NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N4O7/c1-28-15-6-5-12(7-16(15)29-2)11-22-20(21)23-19(25)9-13-8-17(30-3)18(31-4)10-14(13)24(26)27/h5-8,10H,9,11H2,1-4H3,(H3,21,22,23,25)
InChIKeyLWWHRGDXGTXOHS-UHFFFAOYSA-N
MW432.43 g/mol
LogP1.80
Rot. Bonds9

About 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide

2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide (PubChem CID 118709824) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide
PubChem CID118709824
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide
SMILESCOc1ccc(C/N=C(\N)NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N4O7/c1-28-15-6-5-12(7-16(15)29-2)11-22-20(21)23-19(25)9-13-8-17(30-3)18(31-4)10-14(13)24(26)27/h5-8,10H,9,11H2,1-4H3,(H3,21,22,23,25)
InChIKeyLWWHRGDXGTXOHS-UHFFFAOYSA-N
XLogP1.80
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide (CID 118709824) is 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide is COc1ccc(C/N=C(\N)NC(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide?
The InChIKey is LWWHRGDXGTXOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7/c1-28-15-6-5-12(7-16(15)29-2)11-22-20(21)23-19(25)9-13-8-17(30-3)18(31-4)10-14(13)24(26)27/h5-8,10H,9,11H2,1-4H3,(H3,21,22,23,25).
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide?
2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide has a molecular weight of 432.43 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-N-[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]acetamide is sourced from PubChem (CID 118709824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).