N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide

C20H17ClN4O4 — CID 1118885

IUPACN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1
InChIInChI=1S/C20H17ClN4O4/c1-13-2-4-14(5-3-13)22-12-20(26)24-23-11-16-7-9-19(29-16)17-10-15(25(27)28)6-8-18(17)21/h2-11,22H,12H2,1H3,(H,24,26)
InChIKeyZMFFIKFOWOXRRN-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.38
Rot. Bonds7

About N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide

N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide (PubChem CID 1118885) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
PubChem CID1118885
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1
InChIInChI=1S/C20H17ClN4O4/c1-13-2-4-14(5-3-13)22-12-20(26)24-23-11-16-7-9-19(29-16)17-10-15(25(27)28)6-8-18(17)21/h2-11,22H,12H2,1H3,(H,24,26)
InChIKeyZMFFIKFOWOXRRN-UHFFFAOYSA-N
XLogP4.38
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 19577148
2-(4-bromoanilino)-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126356740
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 5342564
2-(4-chloroanilino)-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126369010
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3958569
N-[2-[2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 3528949
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide?
The IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide (CID 1118885) is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide.
What is the SMILES notation for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide?
The canonical SMILES for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide is Cc1ccc(NCC(=O)NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1.
What is the InChIKey of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide?
The InChIKey is ZMFFIKFOWOXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-13-2-4-14(5-3-13)22-12-20(26)24-23-11-16-7-9-19(29-16)17-10-15(25(27)28)6-8-18(17)21/h2-11,22H,12H2,1H3,(H,24,26).
What are the key properties of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide?
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide has a molecular weight of 412.83 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide is sourced from PubChem (CID 1118885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).