N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide

C21H24N4O5 — CID 49295966

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H24N4O5/c1-24-15-7-6-14(12-16(15)25(2)21(24)28)23-20(27)19(26)22-10-9-13-5-8-17(29-3)18(11-13)30-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyHWQCPBTWBDRCBE-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.19
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide (PubChem CID 49295966) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
PubChem CID49295966
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C21H24N4O5/c1-24-15-7-6-14(12-16(15)25(2)21(24)28)23-20(27)19(26)22-10-9-13-5-8-17(29-3)18(11-13)30-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyHWQCPBTWBDRCBE-UHFFFAOYSA-N
XLogP1.19
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2250005
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108506267
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128
N'-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585270
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2218053
N'-(3,4-dimethoxyphenyl)-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891687
N'-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 7586304
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-5-yl)urea
CID 121239700
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide (CID 49295966) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide is COc1ccc(CCNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
The InChIKey is HWQCPBTWBDRCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-24-15-7-6-14(12-16(15)25(2)21(24)28)23-20(27)19(26)22-10-9-13-5-8-17(29-3)18(11-13)30-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide has a molecular weight of 412.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide is sourced from PubChem (CID 49295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).