ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate

C22H34N2O8 — CID 172580791

IUPACethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate
SMILESCC.CNC(=O)/C=C\N(C=O)CCC(COC(=O)c1ccccc1C)OC.COC(=O)O
InChIInChI=1S/C18H24N2O5.C2H4O3.C2H6/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(13-21)11-9-17(22)19-2;1-5-2(3)4;1-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,22);1H3,(H,3,4);1-2H3/b11-9-;;
InChIKeyHBAQRLAKFBQEIP-WSELPHFCSA-N
MW454.52 g/mol
LogP2.61
Rot. Bonds10

About ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate

ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate (PubChem CID 172580791) has the molecular formula C22H34N2O8 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate.

Molecular Properties

Compound Nameethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate
PubChem CID172580791
Molecular FormulaC22H34N2O8
Molecular Weight454.52 g/mol
Exact Mass454.23
IUPAC Nameethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate
SMILESCC.CNC(=O)/C=C\N(C=O)CCC(COC(=O)c1ccccc1C)OC.COC(=O)O
InChIInChI=1S/C18H24N2O5.C2H4O3.C2H6/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(13-21)11-9-17(22)19-2;1-5-2(3)4;1-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,22);1H3,(H,3,4);1-2H3/b11-9-;;
InChIKeyHBAQRLAKFBQEIP-WSELPHFCSA-N
XLogP2.61
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate?
The IUPAC name of ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate (CID 172580791) is ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate.
What is the SMILES notation for ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate?
The canonical SMILES for ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate is CC.CNC(=O)/C=C\N(C=O)CCC(COC(=O)c1ccccc1C)OC.COC(=O)O.
What is the InChIKey of ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate?
The InChIKey is HBAQRLAKFBQEIP-WSELPHFCSA-N. The full InChI is InChI=1S/C18H24N2O5.C2H4O3.C2H6/c1-14-6-4-5-7-16(14)18(23)25-12-15(24-3)8-10-20(13-21)11-9-17(22)19-2;1-5-2(3)4;1-2/h4-7,9,11,13,15H,8,10,12H2,1-3H3,(H,19,22);1H3,(H,3,4);1-2H3/b11-9-;;.
What are the key properties of ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate?
ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate has a molecular weight of 454.52 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxybutyl] 2-methylbenzoate;methyl hydrogen carbonate is sourced from PubChem (CID 172580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).