1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea

C13H17N5O2 — CID 106407539

IUPAC1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
SMILESCNC(C)c1ccc(NC(=O)NCc2ncon2)cc1
InChIInChI=1S/C13H17N5O2/c1-9(14-2)10-3-5-11(6-4-10)17-13(19)15-7-12-16-8-20-18-12/h3-6,8-9,14H,7H2,1-2H3,(H2,15,17,19)
InChIKeyLCGORRXQUNYMFW-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea

1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea (PubChem CID 106407539) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
PubChem CID106407539
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea
SMILESCNC(C)c1ccc(NC(=O)NCc2ncon2)cc1
InChIInChI=1S/C13H17N5O2/c1-9(14-2)10-3-5-11(6-4-10)17-13(19)15-7-12-16-8-20-18-12/h3-6,8-9,14H,7H2,1-2H3,(H2,15,17,19)
InChIKeyLCGORRXQUNYMFW-UHFFFAOYSA-N
XLogP1.67
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 106403568
1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
CID 62524269
1-[4-[1-(methylamino)ethyl]phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 62056596
1-(2,3-dimethylbutyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 64598884
1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
N-ethyl-2-[[4-[1-(methylamino)ethyl]phenyl]carbamoylamino]acetamide
CID 61341674
2-chloro-N-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)propanamide
CID 106405226
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 106395520
4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)pentanoic acid
CID 106403252
1-[4-[1-(methylamino)ethyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 61339817
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
1-(cyclohexylmethyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341492

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea?
The IUPAC name of 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea (CID 106407539) is 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea is CNC(C)c1ccc(NC(=O)NCc2ncon2)cc1.
What is the InChIKey of 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea?
The InChIKey is LCGORRXQUNYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(14-2)10-3-5-11(6-4-10)17-13(19)15-7-12-16-8-20-18-12/h3-6,8-9,14H,7H2,1-2H3,(H2,15,17,19).
What are the key properties of 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea?
1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea has a molecular weight of 275.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(methylamino)ethyl]phenyl]-3-(1,2,4-oxadiazol-3-ylmethyl)urea is sourced from PubChem (CID 106407539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).