N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

C22H33N5O4 — CID 44576588

IUPACN-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C22H33N5O4/c1-22(2,3)18(19(28)24(4)5)23-20(29)27-17-9-7-6-8-16(17)26(21(27)30)11-10-25-12-14-31-15-13-25/h6-9,18H,10-15H2,1-5H3,(H,23,29)/t18-/m1/s1
InChIKeyYFIBTPCBIAMZLW-GOSISDBHSA-N
MW431.54 g/mol
LogP1.20
Rot. Bonds5

About N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576588) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID44576588
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC NameN-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C22H33N5O4/c1-22(2,3)18(19(28)24(4)5)23-20(29)27-17-9-7-6-8-16(17)26(21(27)30)11-10-25-12-14-31-15-13-25/h6-9,18H,10-15H2,1-5H3,(H,23,29)/t18-/m1/s1
InChIKeyYFIBTPCBIAMZLW-GOSISDBHSA-N
XLogP1.20
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (CID 44576588) is N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is CN(C)C(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is YFIBTPCBIAMZLW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-22(2,3)18(19(28)24(4)5)23-20(29)27-17-9-7-6-8-16(17)26(21(27)30)11-10-25-12-14-31-15-13-25/h6-9,18H,10-15H2,1-5H3,(H,23,29)/t18-/m1/s1.
What are the key properties of N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).