2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide

C13H25N3O3 — CID 144975363

IUPAC2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide
SMILESCCC(C)C(C(CC=O)OC)N(C)C(=O)C/N=C/N
InChIInChI=1S/C13H25N3O3/c1-5-10(2)13(11(19-4)6-7-17)16(3)12(18)8-15-9-14/h7,9-11,13H,5-6,8H2,1-4H3,(H2,14,15)
InChIKeyITKJVTNWTXRHSA-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.45
Rot. Bonds9

About 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide

2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide (PubChem CID 144975363) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide
PubChem CID144975363
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide
SMILESCCC(C)C(C(CC=O)OC)N(C)C(=O)C/N=C/N
InChIInChI=1S/C13H25N3O3/c1-5-10(2)13(11(19-4)6-7-17)16(3)12(18)8-15-9-14/h7,9-11,13H,5-6,8H2,1-4H3,(H2,14,15)
InChIKeyITKJVTNWTXRHSA-UHFFFAOYSA-N
XLogP0.45
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide
CID 142609007
3-(dimethylamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N,4-dimethylpentanamide
CID 146429271
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429060
N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 170042358
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
2-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179
(4S)-4-amino-3-methoxy-5-methylheptanal
CID 167113955
N-[(5S)-3-methoxy-5-methylheptan-4-yl]-N-methyl-2-(methylamino)propanamide
CID 59974258
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
2-[[[(4S)-4,5-dimethylhexan-3-yl]-methylcarbamoyl]amino]-N-(3-methoxy-5-methylheptan-4-yl)-N-methylacetamide
CID 144871501
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide?
The IUPAC name of 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide (CID 144975363) is 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide.
What is the SMILES notation for 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide?
The canonical SMILES for 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide is CCC(C)C(C(CC=O)OC)N(C)C(=O)C/N=C/N.
What is the InChIKey of 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide?
The InChIKey is ITKJVTNWTXRHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-5-10(2)13(11(19-4)6-7-17)16(3)12(18)8-15-9-14/h7,9-11,13H,5-6,8H2,1-4H3,(H2,14,15).
What are the key properties of 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide?
2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide has a molecular weight of 271.36 g/mol, XLogP of 0.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylideneamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N-methylacetamide is sourced from PubChem (CID 144975363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).