ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide

C17H34N4O3 — CID 176536801

IUPACethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide
SMILESCC.CNC(=C=O)NCCCC(NC(=O)C(NC)C(C)C)C(C)=O
InChIInChI=1S/C15H28N4O3.C2H6/c1-10(2)14(17-5)15(22)19-12(11(3)21)7-6-8-18-13(9-20)16-4;1-2/h10,12,14,16-18H,6-8H2,1-5H3,(H,19,22);1-2H3
InChIKeyFORYRQQUTIHVFR-UHFFFAOYSA-N
MW342.48 g/mol
LogP0.59
Rot. Bonds11

About ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide

ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide (PubChem CID 176536801) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide.

Molecular Properties

Compound Nameethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide
PubChem CID176536801
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Nameethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide
SMILESCC.CNC(=C=O)NCCCC(NC(=O)C(NC)C(C)C)C(C)=O
InChIInChI=1S/C15H28N4O3.C2H6/c1-10(2)14(17-5)15(22)19-12(11(3)21)7-6-8-18-13(9-20)16-4;1-2/h10,12,14,16-18H,6-8H2,1-5H3,(H,19,22);1-2H3
InChIKeyFORYRQQUTIHVFR-UHFFFAOYSA-N
XLogP0.59
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide?
The IUPAC name of ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide (CID 176536801) is ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide.
What is the SMILES notation for ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide?
The canonical SMILES for ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide is CC.CNC(=C=O)NCCCC(NC(=O)C(NC)C(C)C)C(C)=O.
What is the InChIKey of ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide?
The InChIKey is FORYRQQUTIHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3.C2H6/c1-10(2)14(17-5)15(22)19-12(11(3)21)7-6-8-18-13(9-20)16-4;1-2/h10,12,14,16-18H,6-8H2,1-5H3,(H,19,22);1-2H3.
What are the key properties of ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide?
ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide has a molecular weight of 342.48 g/mol, XLogP of 0.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide is sourced from PubChem (CID 176536801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).