2-[(4S)-4-methyl-6-oxoheptyl]guanidine

C9H19N3O — CID 89214079

IUPAC2-[(4S)-4-methyl-6-oxoheptyl]guanidine
SMILESCC(=O)C[C@@H](C)CCCN=C(N)N
InChIInChI=1S/C9H19N3O/c1-7(6-8(2)13)4-3-5-12-9(10)11/h7H,3-6H2,1-2H3,(H4,10,11,12)/t7-/m0/s1
InChIKeyPZMVKOMRYROYNS-ZETCQYMHSA-N
MW185.27 g/mol
LogP0.66
Rot. Bonds6

About 2-[(4S)-4-methyl-6-oxoheptyl]guanidine

2-[(4S)-4-methyl-6-oxoheptyl]guanidine (PubChem CID 89214079) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-6-oxoheptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-methyl-6-oxoheptyl]guanidine
PubChem CID89214079
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-[(4S)-4-methyl-6-oxoheptyl]guanidine
SMILESCC(=O)C[C@@H](C)CCCN=C(N)N
InChIInChI=1S/C9H19N3O/c1-7(6-8(2)13)4-3-5-12-9(10)11/h7H,3-6H2,1-2H3,(H4,10,11,12)/t7-/m0/s1
InChIKeyPZMVKOMRYROYNS-ZETCQYMHSA-N
XLogP0.66
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
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
2-(2-Cyclohexyl-2-oxoethyl)guanidine
CID 57069979
2-(4-Tert-butyl-6,6-dimethyl-5-oxoheptyl)guanidine
CID 57773609
2-[6-Methyl-4-(2-methylpropyl)-5-oxoheptyl]guanidine
CID 58091638
2-(5-Methyl-4-oxohexyl)guanidine
CID 58678943
N'-(4-methyl-5-oxohexyl)ethanimidamide
CID 58871599
2-[(4S)-4-methyl-5-oxohexyl]guanidine
CID 58912812
2-(4-Cyclopentyl-4-oxobutyl)guanidine
CID 59068370
2-[(4S)-4-methyl-5,6-dioxoheptyl]guanidine
CID 59069963
2-(7-Methyl-6-oxooctyl)guanidine
CID 59223302
2-(6-Methyl-5-oxoheptyl)guanidine
CID 59223304
2-(6-Oxoheptyl)guanidine
CID 59593585

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methyl-6-oxoheptyl]guanidine?
The IUPAC name of 2-[(4S)-4-methyl-6-oxoheptyl]guanidine (CID 89214079) is 2-[(4S)-4-methyl-6-oxoheptyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-methyl-6-oxoheptyl]guanidine?
The canonical SMILES for 2-[(4S)-4-methyl-6-oxoheptyl]guanidine is CC(=O)C[C@@H](C)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-methyl-6-oxoheptyl]guanidine?
The InChIKey is PZMVKOMRYROYNS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N3O/c1-7(6-8(2)13)4-3-5-12-9(10)11/h7H,3-6H2,1-2H3,(H4,10,11,12)/t7-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-6-oxoheptyl]guanidine?
2-[(4S)-4-methyl-6-oxoheptyl]guanidine has a molecular weight of 185.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-6-oxoheptyl]guanidine is sourced from PubChem (CID 89214079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).