N'-(4-methyl-5-oxohexyl)ethanimidamide

C9H18N2O — CID 58871599

IUPACN'-(4-methyl-5-oxohexyl)ethanimidamide
SMILESCC(CCCN=C(C)N)C(=O)C
InChIInChI=1S/C9H18N2O/c1-7(8(2)12)5-4-6-11-9(3)10/h7H,4-6H2,1-3H3,(H2,10,11)
InChIKeyJDIXHOXZEBMEIY-UHFFFAOYSA-N
MW170.25 g/mol
LogP0.20
Rot. Bonds5

About N'-(4-methyl-5-oxohexyl)ethanimidamide

N'-(4-methyl-5-oxohexyl)ethanimidamide (PubChem CID 58871599) has the molecular formula C9H18N2O and a molecular weight of 170.25 g/mol. Its IUPAC name is N'-(4-methyl-5-oxohexyl)ethanimidamide.

Molecular Properties

Compound NameN'-(4-methyl-5-oxohexyl)ethanimidamide
PubChem CID58871599
Molecular FormulaC9H18N2O
Molecular Weight170.25 g/mol
Exact Mass170.14
IUPAC NameN'-(4-methyl-5-oxohexyl)ethanimidamide
SMILESCC(CCCN=C(C)N)C(=O)C
InChIInChI=1S/C9H18N2O/c1-7(8(2)12)5-4-6-11-9(3)10/h7H,4-6H2,1-3H3,(H2,10,11)
InChIKeyJDIXHOXZEBMEIY-UHFFFAOYSA-N
XLogP0.20
TPSA55.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity175

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methyl-5,6-dioxoheptyl)guanidine
CID 22957966
(2R)-5-(1-aminoethylideneamino)-2-tert-butylpentanamide
CID 57975660
2-[6-Methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine
CID 58091638
5-(1-Aminoethylideneamino)-2-methylpentanamide
CID 58871596
2-[(4S)-4-methyl-5-oxohexyl]guanidine
CID 58912812
2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine
CID 59069963
N'-[(4R)-4-amino-6-methyl-5-oxoheptyl]ethanimidamide
CID 59223301
2-(6-Methyl-5-oxoheptyl)guanidine
CID 59223304
2-(4-Methyl-5-oxohexyl)guanidine
CID 59877860
1-(5-amino-3,4-dihydro-2H-pyrrol-3-yl)butan-1-one
CID 70138590
2-[(4R)-4,6-dimethyl-5-oxoheptyl]guanidine
CID 88556885
2-[(4S)-4-methyl-6-oxoheptyl]guanidine
CID 89214079

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-5-oxohexyl)ethanimidamide?
The IUPAC name of N'-(4-methyl-5-oxohexyl)ethanimidamide (CID 58871599) is N'-(4-methyl-5-oxohexyl)ethanimidamide.
What is the SMILES notation for N'-(4-methyl-5-oxohexyl)ethanimidamide?
The canonical SMILES for N'-(4-methyl-5-oxohexyl)ethanimidamide is CC(CCCN=C(C)N)C(=O)C.
What is the InChIKey of N'-(4-methyl-5-oxohexyl)ethanimidamide?
The InChIKey is JDIXHOXZEBMEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(8(2)12)5-4-6-11-9(3)10/h7H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of N'-(4-methyl-5-oxohexyl)ethanimidamide?
N'-(4-methyl-5-oxohexyl)ethanimidamide has a molecular weight of 170.25 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-5-oxohexyl)ethanimidamide is sourced from PubChem (CID 58871599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).