ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine

C15H30N2O3 — CID 145076486

IUPACethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine
SMILESCC.CCCNC.CN(CCCC=O)C(=O)/C=C\C=O
InChIInChI=1S/C9H13NO3.C4H11N.C2H6/c1-10(6-2-3-7-11)9(13)5-4-8-12;1-3-4-5-2;1-2/h4-5,7-8H,2-3,6H2,1H3;5H,3-4H2,1-2H3;1-2H3/b5-4-;;
InChIKeyOCLZXISDGUCONK-WNCVTPEDSA-N
MW286.42 g/mol
LogP1.82
Rot. Bonds8

About ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine

ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine (PubChem CID 145076486) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine.

Molecular Properties

Compound Nameethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine
PubChem CID145076486
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Nameethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine
SMILESCC.CCCNC.CN(CCCC=O)C(=O)/C=C\C=O
InChIInChI=1S/C9H13NO3.C4H11N.C2H6/c1-10(6-2-3-7-11)9(13)5-4-8-12;1-3-4-5-2;1-2/h4-5,7-8H,2-3,6H2,1H3;5H,3-4H2,1-2H3;1-2H3/b5-4-;;
InChIKeyOCLZXISDGUCONK-WNCVTPEDSA-N
XLogP1.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine?
The IUPAC name of ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine (CID 145076486) is ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine.
What is the SMILES notation for ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine?
The canonical SMILES for ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine is CC.CCCNC.CN(CCCC=O)C(=O)/C=C\C=O.
What is the InChIKey of ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine?
The InChIKey is OCLZXISDGUCONK-WNCVTPEDSA-N. The full InChI is InChI=1S/C9H13NO3.C4H11N.C2H6/c1-10(6-2-3-7-11)9(13)5-4-8-12;1-3-4-5-2;1-2/h4-5,7-8H,2-3,6H2,1H3;5H,3-4H2,1-2H3;1-2H3/b5-4-;;.
What are the key properties of ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine?
ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-methyl-4-oxo-N-(4-oxobutyl)but-2-enamide;N-methylpropan-1-amine is sourced from PubChem (CID 145076486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).