1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea

C23H35N5O2 — CID 70970004

IUPAC1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea
SMILESCCC(CCc1nc(N(C)C)no1)CN(CC)C(=O)N(C)C1CC1c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-6-17(13-14-21-24-22(25-30-21)26(3)4)16-28(7-2)23(29)27(5)20-15-19(20)18-11-9-8-10-12-18/h8-12,17,19-20H,6-7,13-16H2,1-5H3
InChIKeyHFKWAULBXOZTLO-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.02
Rot. Bonds10

About 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea

1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea (PubChem CID 70970004) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea
PubChem CID70970004
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea
SMILESCCC(CCc1nc(N(C)C)no1)CN(CC)C(=O)N(C)C1CC1c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-6-17(13-14-21-24-22(25-30-21)26(3)4)16-28(7-2)23(29)27(5)20-15-19(20)18-11-9-8-10-12-18/h8-12,17,19-20H,6-7,13-16H2,1-5H3
InChIKeyHFKWAULBXOZTLO-UHFFFAOYSA-N
XLogP4.02
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea?
The IUPAC name of 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea (CID 70970004) is 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea.
What is the SMILES notation for 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea?
The canonical SMILES for 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea is CCC(CCc1nc(N(C)C)no1)CN(CC)C(=O)N(C)C1CC1c1ccccc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea?
The InChIKey is HFKWAULBXOZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-6-17(13-14-21-24-22(25-30-21)26(3)4)16-28(7-2)23(29)27(5)20-15-19(20)18-11-9-8-10-12-18/h8-12,17,19-20H,6-7,13-16H2,1-5H3.
What are the key properties of 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea?
1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea has a molecular weight of 413.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutyl]-1-ethyl-3-methyl-3-(2-phenylcyclopropyl)urea is sourced from PubChem (CID 70970004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).