3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide

C22H28N4O3 — CID 54838924

IUPAC3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C(C)C)c2)c1
InChIInChI=1S/C22H28N4O3/c1-4-11-23-22(29)16-7-5-8-17(12-16)24-14-20(27)25-18-9-6-10-19(13-18)26-21(28)15(2)3/h5-10,12-13,15,24H,4,11,14H2,1-3H3,(H,23,29)(H,25,27)(H,26,28)
InChIKeyJVFDGGFGVBXLPU-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.47
Rot. Bonds9

About 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide

3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide (PubChem CID 54838924) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide
PubChem CID54838924
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C(C)C)c2)c1
InChIInChI=1S/C22H28N4O3/c1-4-11-23-22(29)16-7-5-8-17(12-16)24-14-20(27)25-18-9-6-10-19(13-18)26-21(28)15(2)3/h5-10,12-13,15,24H,4,11,14H2,1-3H3,(H,23,29)(H,25,27)(H,26,28)
InChIKeyJVFDGGFGVBXLPU-UHFFFAOYSA-N
XLogP3.47
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-3-[[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54833570
3-[[2-(3-acetylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 52703555
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butan-2-yl-3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54834956
N-ethyl-4-[[2-[3-(2-methylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54831796
3-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 54838782
3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N-propylbenzamide
CID 54815949
3-[[2-[3-(2-methylpropoxy)anilino]acetyl]amino]-N-propylbenzamide
CID 54823369
3-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811111
3-[[2-(3,5-dichloroanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 54838861
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-propylbenzamide
CID 54838617

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide?
The IUPAC name of 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide (CID 54838924) is 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide.
What is the SMILES notation for 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide?
The canonical SMILES for 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide is CCCNC(=O)c1cccc(NCC(=O)Nc2cccc(NC(=O)C(C)C)c2)c1.
What is the InChIKey of 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide?
The InChIKey is JVFDGGFGVBXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-11-23-22(29)16-7-5-8-17(12-16)24-14-20(27)25-18-9-6-10-19(13-18)26-21(28)15(2)3/h5-10,12-13,15,24H,4,11,14H2,1-3H3,(H,23,29)(H,25,27)(H,26,28).
What are the key properties of 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide?
3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]-N-propylbenzamide is sourced from PubChem (CID 54838924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).