1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine

C17H32N2OS — CID 79902820

IUPAC1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)C2CCOC3(CCSC3)C2)CC1
InChIInChI=1S/C17H32N2OS/c1-3-18-14-4-6-15(7-5-14)19(2)16-8-10-20-17(12-16)9-11-21-13-17/h14-16,18H,3-13H2,1-2H3
InChIKeyMGZSVPDTGUPJLP-UHFFFAOYSA-N
MW312.52 g/mol
LogP2.89
Rot. Bonds4

About 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine

1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine (PubChem CID 79902820) has the molecular formula C17H32N2OS and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine
PubChem CID79902820
Molecular FormulaC17H32N2OS
Molecular Weight312.52 g/mol
Exact Mass312.22
IUPAC Name1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine
SMILESCCNC1CCC(N(C)C2CCOC3(CCSC3)C2)CC1
InChIInChI=1S/C17H32N2OS/c1-3-18-14-4-6-15(7-5-14)19(2)16-8-10-20-17(12-16)9-11-21-13-17/h14-16,18H,3-13H2,1-2H3
InChIKeyMGZSVPDTGUPJLP-UHFFFAOYSA-N
XLogP2.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-dimethyl-4-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexane-1,4-diamine
CID 79902825
N-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)azepan-4-amine
CID 107173436
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202
N-[2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethyl]cyclopropanamine
CID 79920791
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893827
N',2,2-trimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79900624
N-[2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butyl]cyclopropanamine
CID 81015739
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637
N-[(4-ethylcyclohexyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895635
2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid
CID 79894518

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine (CID 79902820) is 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine is CCNC1CCC(N(C)C2CCOC3(CCSC3)C2)CC1.
What is the InChIKey of 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine?
The InChIKey is MGZSVPDTGUPJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2OS/c1-3-18-14-4-6-15(7-5-14)19(2)16-8-10-20-17(12-16)9-11-21-13-17/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine?
1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine has a molecular weight of 312.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79902820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).