N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide

C21H20N4O7 — CID 21236248

IUPACN,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide
SMILESCOc1ccc(NC=C(C(=O)NCc2ccco2)C(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O7/c1-30-14-6-7-18(19(10-14)25(28)29)22-13-17(20(26)23-11-15-4-2-8-31-15)21(27)24-12-16-5-3-9-32-16/h2-10,13,22H,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyBDILREKANJKYLE-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.72
Rot. Bonds10

About N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide

N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide (PubChem CID 21236248) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide
PubChem CID21236248
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC NameN,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide
SMILESCOc1ccc(NC=C(C(=O)NCc2ccco2)C(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O7/c1-30-14-6-7-18(19(10-14)25(28)29)22-13-17(20(26)23-11-15-4-2-8-31-15)21(27)24-12-16-5-3-9-32-16/h2-10,13,22H,11-12H2,1H3,(H,23,26)(H,24,27)
InChIKeyBDILREKANJKYLE-UHFFFAOYSA-N
XLogP2.72
TPSA148.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473626
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
N'-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2247281
2-(4-fluoro-5-methoxy-2-nitroanilino)-N-(furan-2-ylmethyl)acetamide
CID 75379407
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)-2-oxoacetamide
CID 94272659
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108863285
2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8677941
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
1-(furan-2-ylmethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 51082774
N-(furan-2-ylmethyl)-2-(3-methoxyphenoxy)propanamide
CID 19203901
N-(furan-2-ylmethyl)-2,4-dimethoxybenzamide
CID 3118683
N'-(furan-2-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]oxamide
CID 108517692

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide?
The IUPAC name of N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide (CID 21236248) is N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide?
The canonical SMILES for N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide is COc1ccc(NC=C(C(=O)NCc2ccco2)C(=O)NCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide?
The InChIKey is BDILREKANJKYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-30-14-6-7-18(19(10-14)25(28)29)22-13-17(20(26)23-11-15-4-2-8-31-15)21(27)24-12-16-5-3-9-32-16/h2-10,13,22H,11-12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide?
N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide has a molecular weight of 440.41 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(furan-2-ylmethyl)-2-[(4-methoxy-2-nitroanilino)methylidene]propanediamide is sourced from PubChem (CID 21236248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).