4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C22H29N3O2 — CID 9124829

IUPAC4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H29N3O2/c1-15-6-9-20(12-16(15)2)17(3)24-21(26)14-25(5)13-18-7-10-19(11-8-18)22(27)23-4/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyXJSNYXVKYJHVPE-KRWDZBQOSA-N
MW367.49 g/mol
LogP2.97
Rot. Bonds7

About 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 9124829) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID9124829
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H29N3O2/c1-15-6-9-20(12-16(15)2)17(3)24-21(26)14-25(5)13-18-7-10-19(11-8-18)22(27)23-4/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyXJSNYXVKYJHVPE-KRWDZBQOSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 46671982
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 51224203
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 46809808
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 34161966
4-[[[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125996
N-methyl-4-[[methyl-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]amino]methyl]benzamide
CID 9003185
4-[[[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125960
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
N-methyl-4-[[methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]amino]methyl]benzamide
CID 9123723
2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-methylamino]-N-(3-methoxypropyl)acetamide
CID 51261210
4-[[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123087
N-methyl-4-[[methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]amino]methyl]benzamide
CID 9125717

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 9124829) is 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is XJSNYXVKYJHVPE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-15-6-9-20(12-16(15)2)17(3)24-21(26)14-25(5)13-18-7-10-19(11-8-18)22(27)23-4/h6-12,17H,13-14H2,1-5H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 367.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9124829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).