4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C21H29N3O2 — CID 9123949

IUPAC4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCCCn1c(C)cc(C(=O)CN(C)Cc2ccc(C(=O)NC)cc2)c1C
InChIInChI=1S/C21H29N3O2/c1-6-11-24-15(2)12-19(16(24)3)20(25)14-23(5)13-17-7-9-18(10-8-17)21(26)22-4/h7-10,12H,6,11,13-14H2,1-5H3,(H,22,26)
InChIKeyIKYGRSYFCUUXOX-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.19
Rot. Bonds8

About 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 9123949) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID9123949
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCCCn1c(C)cc(C(=O)CN(C)Cc2ccc(C(=O)NC)cc2)c1C
InChIInChI=1S/C21H29N3O2/c1-6-11-24-15(2)12-19(16(24)3)20(25)14-23(5)13-17-7-9-18(10-8-17)21(26)22-4/h7-10,12H,6,11,13-14H2,1-5H3,(H,22,26)
InChIKeyIKYGRSYFCUUXOX-UHFFFAOYSA-N
XLogP3.19
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
CID 9124001
4-[[[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 78817571
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
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4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214416
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 62052013
4-[[[2-(dipropylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125581
4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
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N-methyl-4-[[methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]amino]methyl]benzamide
CID 9125001
N-methyl-4-[[methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]methyl]benzamide
CID 9125891
N-methyl-4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 9003162
N-methyl-4-[[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]methyl]benzamide
CID 42540138
4-[[[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125498

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 9123949) is 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CCCn1c(C)cc(C(=O)CN(C)Cc2ccc(C(=O)NC)cc2)c1C.
What is the InChIKey of 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is IKYGRSYFCUUXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-6-11-24-15(2)12-19(16(24)3)20(25)14-23(5)13-17-7-9-18(10-8-17)21(26)22-4/h7-10,12H,6,11,13-14H2,1-5H3,(H,22,26).
What are the key properties of 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 355.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9123949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).