cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine

C12H22N4O — CID 135171158

IUPACcis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine
SMILESCCN[C@H]1CCC[C@@H](NCc2nnc(C)o2)C1
InChIInChI=1S/C12H22N4O/c1-3-13-10-5-4-6-11(7-10)14-8-12-16-15-9(2)17-12/h10-11,13-14H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyLNPFXIXQAFFEEQ-WDEREUQCSA-N
MW238.33 g/mol
LogP1.39
Rot. Bonds5

About cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine

cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine (PubChem CID 135171158) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine
PubChem CID135171158
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Namecis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine
SMILESCCN[C@H]1CCC[C@@H](NCc2nnc(C)o2)C1
InChIInChI=1S/C12H22N4O/c1-3-13-10-5-4-6-11(7-10)14-8-12-16-15-9(2)17-12/h10-11,13-14H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyLNPFXIXQAFFEEQ-WDEREUQCSA-N
XLogP1.39
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl]propanamide
CID 45826491
N-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-2-methylcyclohexan-1-amine
CID 71861767
1-[(5-Methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 43556526
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 43556527
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 43556530
2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 82756196
N-[3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]propyl]-N'-cyclohexylpropane-1,3-diamine
CID 135231770
1-[(5-Propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 155180044
(3R)-1-N-ethyl-1-methyl-3-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine
CID 170109329
N-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 43607682
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 43607727
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
CID 43607730

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine (CID 135171158) is cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine is CCN[C@H]1CCC[C@@H](NCc2nnc(C)o2)C1.
What is the InChIKey of cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine?
The InChIKey is LNPFXIXQAFFEEQ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22N4O/c1-3-13-10-5-4-6-11(7-10)14-8-12-16-15-9(2)17-12/h10-11,13-14H,3-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine?
cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine has a molecular weight of 238.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-N-ethyl-1-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 135171158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).