(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide

C18H28N4O5 — CID 9223025

IUPAC(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
SMILESCCOc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)NC(=O)NC)cc1OCC
InChIInChI=1S/C18H28N4O5/c1-6-26-14-9-8-13(10-15(14)27-7-2)20-16(23)11-22(5)12(3)17(24)21-18(25)19-4/h8-10,12H,6-7,11H2,1-5H3,(H,20,23)(H2,19,21,24,25)/t12-/m0/s1
InChIKeyKAWZRSHWWZESLL-LBPRGKRZSA-N
MW380.45 g/mol
LogP1.20
Rot. Bonds9

About (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide

(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide (PubChem CID 9223025) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
PubChem CID9223025
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
SMILESCCOc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)NC(=O)NC)cc1OCC
InChIInChI=1S/C18H28N4O5/c1-6-26-14-9-8-13(10-15(14)27-7-2)20-16(23)11-22(5)12(3)17(24)21-18(25)19-4/h8-10,12H,6-7,11H2,1-5H3,(H,20,23)(H2,19,21,24,25)/t12-/m0/s1
InChIKeyKAWZRSHWWZESLL-LBPRGKRZSA-N
XLogP1.20
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658568
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
N-(3-bromophenyl)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 24506793
(2R)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 9198346
N-(2-cyanophenyl)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801790
(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933754
N-(3,4-diethoxyphenyl)-2-[[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]acetamide
CID 11937853
N-(3,4-diethoxyphenyl)-2-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 46801791
N-(3,4-diethoxyphenyl)-2-(methylamino)acetamide
CID 2452186
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 4824924
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514
N-(3,4-diethoxyphenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 7910523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide (CID 9223025) is (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide is CCOc1ccc(NC(=O)CN(C)[C@@H](C)C(=O)NC(=O)NC)cc1OCC.
What is the InChIKey of (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide?
The InChIKey is KAWZRSHWWZESLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-6-26-14-9-8-13(10-15(14)27-7-2)20-16(23)11-22(5)12(3)17(24)21-18(25)19-4/h8-10,12H,6-7,11H2,1-5H3,(H,20,23)(H2,19,21,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide has a molecular weight of 380.45 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 9223025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).