N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide

C20H16Cl2N4O2 — CID 43075119

IUPACN-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1nc2ccccc2n1CC(=O)N/N=C/C1=Cc2cc(Cl)cc(Cl)c2OC1
InChIInChI=1S/C20H16Cl2N4O2/c1-12-24-17-4-2-3-5-18(17)26(12)10-19(27)25-23-9-13-6-14-7-15(21)8-16(22)20(14)28-11-13/h2-9H,10-11H2,1H3,(H,25,27)/b23-9+
InChIKeyHFFHVNGMSADCPJ-NUGSKGIGSA-N
MW415.28 g/mol
LogP4.23
Rot. Bonds4

About N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide

N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide (PubChem CID 43075119) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
PubChem CID43075119
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC NameN-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1nc2ccccc2n1CC(=O)N/N=C/C1=Cc2cc(Cl)cc(Cl)c2OC1
InChIInChI=1S/C20H16Cl2N4O2/c1-12-24-17-4-2-3-5-18(17)26(12)10-19(27)25-23-9-13-6-14-7-15(21)8-16(22)20(14)28-11-13/h2-9H,10-11H2,1H3,(H,25,27)/b23-9+
InChIKeyHFFHVNGMSADCPJ-NUGSKGIGSA-N
XLogP4.23
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121440
N-(benzylideneamino)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 4173634
2-(2-methylbenzimidazol-1-yl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 9121382
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121431
N-[(Z)-(3-fluorophenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121419
2-(2-methylbenzimidazol-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 7387968
N-[(2-chlorophenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 75150430
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9147924
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 57333394
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 136801937
2-(2-methylbenzimidazol-1-yl)-N-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]acetamide
CID 9121478
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 4596288

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide (CID 43075119) is N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide is Cc1nc2ccccc2n1CC(=O)N/N=C/C1=Cc2cc(Cl)cc(Cl)c2OC1.
What is the InChIKey of N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The InChIKey is HFFHVNGMSADCPJ-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2/c1-12-24-17-4-2-3-5-18(17)26(12)10-19(27)25-23-9-13-6-14-7-15(21)8-16(22)20(14)28-11-13/h2-9H,10-11H2,1H3,(H,25,27)/b23-9+.
What are the key properties of N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide?
N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide has a molecular weight of 415.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 43075119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).