2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide

C15H26N4O2 — CID 142610548

IUPAC2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide
SMILESCCC(C)/C=N/C(C=O)=C(\C)N/C(=N/C)NC(=O)C(C)C
InChIInChI=1S/C15H26N4O2/c1-7-11(4)8-17-13(9-20)12(5)18-15(16-6)19-14(21)10(2)3/h8-11H,7H2,1-6H3,(H2,16,18,19,21)/b13-12+,17-8+
InChIKeyVYIOGUPQEZRIRP-QSARTGRBSA-N
MW294.40 g/mol
LogP1.88
Rot. Bonds6

About 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide

2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide (PubChem CID 142610548) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide
PubChem CID142610548
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide
SMILESCCC(C)/C=N/C(C=O)=C(\C)N/C(=N/C)NC(=O)C(C)C
InChIInChI=1S/C15H26N4O2/c1-7-11(4)8-17-13(9-20)12(5)18-15(16-6)19-14(21)10(2)3/h8-11H,7H2,1-6H3,(H2,16,18,19,21)/b13-12+,17-8+
InChIKeyVYIOGUPQEZRIRP-QSARTGRBSA-N
XLogP1.88
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide?
The IUPAC name of 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide (CID 142610548) is 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide.
What is the SMILES notation for 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide?
The canonical SMILES for 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide is CCC(C)/C=N/C(C=O)=C(\C)N/C(=N/C)NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide?
The InChIKey is VYIOGUPQEZRIRP-QSARTGRBSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-7-11(4)8-17-13(9-20)12(5)18-15(16-6)19-14(21)10(2)3/h8-11H,7H2,1-6H3,(H2,16,18,19,21)/b13-12+,17-8+.
What are the key properties of 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide?
2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide has a molecular weight of 294.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[N'-methyl-N-[(E)-3-(2-methylbutylideneamino)-4-oxobut-2-en-2-yl]carbamimidoyl]propanamide is sourced from PubChem (CID 142610548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).