N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide

C16H17N3O6 — CID 6456698

IUPACN-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O6/c1-24-11-4-5-13(14(9-11)19(22)23)18-16(21)7-6-15(20)17-10-12-3-2-8-25-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyWXAKOXAGCJLQMA-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.23
Rot. Bonds8

About N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide

N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide (PubChem CID 6456698) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide
PubChem CID6456698
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC NameN-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O6/c1-24-11-4-5-13(14(9-11)19(22)23)18-16(21)7-6-15(20)17-10-12-3-2-8-25-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyWXAKOXAGCJLQMA-UHFFFAOYSA-N
XLogP2.23
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 9591316
CID 9591316
CID 2461510
CID 2461510
CID 2954756
CID 2954756
CID 2982164
CID 2982164
CID 3221395
CID 3221395
CID 792514
CID 792514
CID 3006138
CID 3006138
CID 6496961
CID 6496961
CID 1371788
CID 1371788
CID 2787073
CID 2787073
CID 2852574
CID 2852574
CID 3212840
CID 3212840

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide (CID 6456698) is N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)NCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide?
The InChIKey is WXAKOXAGCJLQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-24-11-4-5-13(14(9-11)19(22)23)18-16(21)7-6-15(20)17-10-12-3-2-8-25-12/h2-5,8-9H,6-7,10H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide?
N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide has a molecular weight of 347.33 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-(4-methoxy-2-nitrophenyl)butanediamide is sourced from PubChem (CID 6456698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).