3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide

C22H27N5O3 — CID 55732676

IUPAC3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
SMILESCCn1c(=O)n(CCC(=O)Nc2ccccc2NC(=O)NC(C)C)c2ccccc21
InChIInChI=1S/C22H27N5O3/c1-4-26-18-11-7-8-12-19(18)27(22(26)30)14-13-20(28)24-16-9-5-6-10-17(16)25-21(29)23-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)(H2,23,25,29)
InChIKeyKJPCRZSMSOUFTM-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.38
Rot. Bonds7

About 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide

3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide (PubChem CID 55732676) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
PubChem CID55732676
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
SMILESCCn1c(=O)n(CCC(=O)Nc2ccccc2NC(=O)NC(C)C)c2ccccc21
InChIInChI=1S/C22H27N5O3/c1-4-26-18-11-7-8-12-19(18)27(22(26)30)14-13-20(28)24-16-9-5-6-10-17(16)25-21(29)23-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)(H2,23,25,29)
InChIKeyKJPCRZSMSOUFTM-UHFFFAOYSA-N
XLogP3.38
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 24554769
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 55694075
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 55642616
N-(4-butan-2-ylphenyl)-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 16574720
N-[3-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 55609703
3-(benzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 60554892
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 16591022
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-methylbutyl)propanamide
CID 16573526
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-pyridin-2-ylpropanamide
CID 18107170
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[2-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 60554948
4-amino-N-[2-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119293073
3-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoylamino]-N-propylpropanamide
CID 55953573

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide?
The IUPAC name of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide (CID 55732676) is 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide.
What is the SMILES notation for 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide?
The canonical SMILES for 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide is CCn1c(=O)n(CCC(=O)Nc2ccccc2NC(=O)NC(C)C)c2ccccc21.
What is the InChIKey of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide?
The InChIKey is KJPCRZSMSOUFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-26-18-11-7-8-12-19(18)27(22(26)30)14-13-20(28)24-16-9-5-6-10-17(16)25-21(29)23-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)(H2,23,25,29).
What are the key properties of 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide?
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide is sourced from PubChem (CID 55732676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).