3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane

C23H48N4O3 — CID 169248883

IUPAC3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane
SMILESCC.CC.CNC(CNC(C)(C)C/C=C\CC(C)(C)C(NC(C)=O)C(C)=O)C(N)=O
InChIInChI=1S/C19H36N4O3.2C2H6/c1-13(24)16(23-14(2)25)18(3,4)10-8-9-11-19(5,6)22-12-15(21-7)17(20)26;2*1-2/h8-9,15-16,21-22H,10-12H2,1-7H3,(H2,20,26)(H,23,25);2*1-2H3/b9-8-;;
InChIKeyLQJSPGIOFJDSQS-ULDSSAIZSA-N
MW428.66 g/mol
LogP2.94
Rot. Bonds12

About 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane

3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane (PubChem CID 169248883) has the molecular formula C23H48N4O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane.

Molecular Properties

Compound Name3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane
PubChem CID169248883
Molecular FormulaC23H48N4O3
Molecular Weight428.66 g/mol
Exact Mass428.37
IUPAC Name3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane
SMILESCC.CC.CNC(CNC(C)(C)C/C=C\CC(C)(C)C(NC(C)=O)C(C)=O)C(N)=O
InChIInChI=1S/C19H36N4O3.2C2H6/c1-13(24)16(23-14(2)25)18(3,4)10-8-9-11-19(5,6)22-12-15(21-7)17(20)26;2*1-2/h8-9,15-16,21-22H,10-12H2,1-7H3,(H2,20,26)(H,23,25);2*1-2H3/b9-8-;;
InChIKeyLQJSPGIOFJDSQS-ULDSSAIZSA-N
XLogP2.94
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(methylamino)-3-(2-methylpent-4-en-2-ylamino)propanamide;N-(2-oxopropyl)acetamide
CID 169248896
3,3-dimethyl-4-(methylamino)-5-oxohexanal
CID 20645000
2-(methylamino)-4-oxobutanamide
CID 130181448
2,5-bis(methylamino)hexanediamide
CID 66221520
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906
3-hydroxy-2-(methylamino)propanamide
CID 14241499
(2S)-3-hydroxy-2-(methylamino)propanamide
CID 10486833
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 89152720
ethane;(E)-5-(ethylideneamino)-4-methyl-2-(methylamino)pent-4-enamide
CID 177241613
2-acetamidopentanamide
CID 23273489
4-(tert-butyldisulfanyl)-3-(methylamino)butan-2-one
CID 122647595

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane?
The IUPAC name of 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane (CID 169248883) is 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane.
What is the SMILES notation for 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane?
The canonical SMILES for 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane is CC.CC.CNC(CNC(C)(C)C/C=C\CC(C)(C)C(NC(C)=O)C(C)=O)C(N)=O.
What is the InChIKey of 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane?
The InChIKey is LQJSPGIOFJDSQS-ULDSSAIZSA-N. The full InChI is InChI=1S/C19H36N4O3.2C2H6/c1-13(24)16(23-14(2)25)18(3,4)10-8-9-11-19(5,6)22-12-15(21-7)17(20)26;2*1-2/h8-9,15-16,21-22H,10-12H2,1-7H3,(H2,20,26)(H,23,25);2*1-2H3/b9-8-;;.
What are the key properties of 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane?
3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane has a molecular weight of 428.66 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-8-acetamido-2,7,7-trimethyl-9-oxodec-4-en-2-yl]amino]-2-(methylamino)propanamide;ethane is sourced from PubChem (CID 169248883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).