N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide

C22H18N4O5 — CID 49169005

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Oc3ccccc3)ccc21
InChIInChI=1S/C22H18N4O5/c1-24-18-10-8-14(12-19(18)25(2)22(24)28)23-21(27)17-13-15(26(29)30)9-11-20(17)31-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,27)
InChIKeyCVMYVOCJWWOSHX-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.83
Rot. Bonds5

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide (PubChem CID 49169005) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide
PubChem CID49169005
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide
SMILESCn1c(=O)n(C)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Oc3ccccc3)ccc21
InChIInChI=1S/C22H18N4O5/c1-24-18-10-8-14(12-19(18)25(2)22(24)28)23-21(27)17-13-15(26(29)30)9-11-20(17)31-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,27)
InChIKeyCVMYVOCJWWOSHX-UHFFFAOYSA-N
XLogP3.83
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitro-2-phenoxybenzamide
CID 55758189
5-nitro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-phenoxybenzamide
CID 55758538
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-phenoxybenzamide
CID 55757498
N-(2-fluoro-5-nitrophenyl)-5-nitro-2-phenoxybenzamide
CID 60528366
5-nitro-2-phenoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 55752798
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
N-(5-bromo-2-pyridinyl)-5-nitro-2-phenoxybenzamide
CID 52636946
N-(3,4-dihydroxyphenyl)-2-(4-nitrophenoxy)benzamide
CID 70868013
N-(3-nitrophenyl)-4-phenoxybenzamide
CID 7965638
5-nitro-2-phenoxy-N-piperidin-4-ylbenzamide
CID 119386925
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide (CID 49169005) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide is Cn1c(=O)n(C)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Oc3ccccc3)ccc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide?
The InChIKey is CVMYVOCJWWOSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-24-18-10-8-14(12-19(18)25(2)22(24)28)23-21(27)17-13-15(26(29)30)9-11-20(17)31-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,23,27).
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide has a molecular weight of 418.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitro-2-phenoxybenzamide is sourced from PubChem (CID 49169005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).