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

C22H27N5O4 — CID 52996681

IUPACN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
SMILESCOc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)N(C)C)cc1
InChIInChI=1S/C22H27N5O4/c1-25(2)19(14-6-9-16(31-5)10-7-14)13-23-20(28)21(29)24-15-8-11-17-18(12-15)27(4)22(30)26(17)3/h6-12,19H,13H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyJGKJBXKPKNJEKL-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.24
Rot. Bonds6

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

N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide (PubChem CID 52996681) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
PubChem CID52996681
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
SMILESCOc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)N(C)C)cc1
InChIInChI=1S/C22H27N5O4/c1-25(2)19(14-6-9-16(31-5)10-7-14)13-23-20(28)21(29)24-15-8-11-17-18(12-15)27(4)22(30)26(17)3/h6-12,19H,13H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyJGKJBXKPKNJEKL-UHFFFAOYSA-N
XLogP1.24
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide (CID 52996681) is N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide is COc1ccc(C(CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
The InChIKey is JGKJBXKPKNJEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-25(2)19(14-6-9-16(31-5)10-7-14)13-23-20(28)21(29)24-15-8-11-17-18(12-15)27(4)22(30)26(17)3/h6-12,19H,13H2,1-5H3,(H,23,28)(H,24,29).
What are the key properties of N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide?
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide has a molecular weight of 425.49 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide is sourced from PubChem (CID 52996681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).