N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide

C14H29N3O2S — CID 77108647

IUPACN'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(CCOCCC(C)C)CC1
InChIInChI=1S/C14H29N3O2S/c1-12(2)4-10-19-11-9-17-7-5-14(20-3,6-8-17)13(15)16-18/h12,18H,4-11H2,1-3H3,(H2,15,16)
InChIKeyRQZWVRODVRPDMY-UHFFFAOYSA-N
MW303.47 g/mol
LogP1.99
Rot. Bonds8

About N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide

N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide (PubChem CID 77108647) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide
PubChem CID77108647
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC NameN'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(CCOCCC(C)C)CC1
InChIInChI=1S/C14H29N3O2S/c1-12(2)4-10-19-11-9-17-7-5-14(20-3,6-8-17)13(15)16-18/h12,18H,4-11H2,1-3H3,(H2,15,16)
InChIKeyRQZWVRODVRPDMY-UHFFFAOYSA-N
XLogP1.99
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide (CID 77108647) is N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(CCOCCC(C)C)CC1.
What is the InChIKey of N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide?
The InChIKey is RQZWVRODVRPDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-12(2)4-10-19-11-9-17-7-5-14(20-3,6-8-17)13(15)16-18/h12,18H,4-11H2,1-3H3,(H2,15,16).
What are the key properties of N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide?
N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide has a molecular weight of 303.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-[2-(3-methylbutoxy)ethyl]-4-methylsulfanylpiperidine-4-carboximidamide is sourced from PubChem (CID 77108647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).