2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate

C7H11ClN4O3 — CID 106958370

IUPAC2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1nnc(CCCl)o1
InChIInChI=1S/C7H11ClN4O3/c8-2-1-5-11-12-7(15-5)10-3-4-14-6(9)13/h1-4H2,(H2,9,13)(H,10,12)
InChIKeySEIQBRFQSHNFTE-UHFFFAOYSA-N
MW234.64 g/mol
LogP0.36
Rot. Bonds6

About 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate

2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate (PubChem CID 106958370) has the molecular formula C7H11ClN4O3 and a molecular weight of 234.64 g/mol. Its IUPAC name is 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate
PubChem CID106958370
Molecular FormulaC7H11ClN4O3
Molecular Weight234.64 g/mol
Exact Mass234.05
IUPAC Name2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1nnc(CCCl)o1
InChIInChI=1S/C7H11ClN4O3/c8-2-1-5-11-12-7(15-5)10-3-4-14-6(9)13/h1-4H2,(H2,9,13)(H,10,12)
InChIKeySEIQBRFQSHNFTE-UHFFFAOYSA-N
XLogP0.36
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.64
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-(2-chloroethyl)-N-(3-propoxypropyl)-1,3,4-oxadiazol-2-amine
CID 106958290
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708
4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
CID 106956869
2-[[5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate
CID 106964003
5-(2-chloroethyl)-N-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-amine
CID 106956817
5-(2-chloroethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106413122
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106957536
5-(2-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052181
5-(2-chloroethyl)-N-[(2-ethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957914
4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
CID 110456314
5-(2-aminoethyl)-N-[2-(3-methylbutoxy)ethyl]-1,3,4-oxadiazol-2-amine
CID 106959660

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate?
The IUPAC name of 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate (CID 106958370) is 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate?
The canonical SMILES for 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate is NC(=O)OCCNc1nnc(CCCl)o1.
What is the InChIKey of 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate?
The InChIKey is SEIQBRFQSHNFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O3/c8-2-1-5-11-12-7(15-5)10-3-4-14-6(9)13/h1-4H2,(H2,9,13)(H,10,12).
What are the key properties of 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate?
2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate has a molecular weight of 234.64 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl carbamate is sourced from PubChem (CID 106958370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).