2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide

C21H18ClN3O4 — CID 126088791

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc4c(c3)OCO4)o2)cc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-13-2-3-14(8-17(13)22)18-7-5-16(29-18)10-24-25-21(26)11-23-15-4-6-19-20(9-15)28-12-27-19/h2-10,23H,11-12H2,1H3,(H,25,26)/b24-10-
InChIKeyJDQYGMPGSKOWHU-VROXFSQNSA-N
MW411.85 g/mol
LogP4.20
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126088791) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID126088791
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc4c(c3)OCO4)o2)cc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-13-2-3-14(8-17(13)22)18-7-5-16(29-18)10-24-25-21(26)11-23-15-4-6-19-20(9-15)28-12-27-19/h2-10,23H,11-12H2,1H3,(H,25,26)/b24-10-
InChIKeyJDQYGMPGSKOWHU-VROXFSQNSA-N
XLogP4.20
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126351374
methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126089064
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 50930000
methyl 2-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126229949
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
2-(4-chloroanilino)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126371391
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368332

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide (CID 126088791) is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide is Cc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc4c(c3)OCO4)o2)cc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is JDQYGMPGSKOWHU-VROXFSQNSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-2-3-14(8-17(13)22)18-7-5-16(29-18)10-24-25-21(26)11-23-15-4-6-19-20(9-15)28-12-27-19/h2-10,23H,11-12H2,1H3,(H,25,26)/b24-10-.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 411.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126088791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).