1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea

C21H30N4O4 — CID 8895983

IUPAC1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C1CCCCC1
InChIInChI=1S/C21H30N4O4/c1-4-12-22-21(26)25(16-8-6-5-7-9-16)14-19-23-20(24-29-19)15-10-11-17(27-2)18(13-15)28-3/h10-11,13,16H,4-9,12,14H2,1-3H3,(H,22,26)
InChIKeyNMIHIQHSUZCLHM-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.01
Rot. Bonds8

About 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea

1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea (PubChem CID 8895983) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
PubChem CID8895983
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C1CCCCC1
InChIInChI=1S/C21H30N4O4/c1-4-12-22-21(26)25(16-8-6-5-7-9-16)14-19-23-20(24-29-19)15-10-11-17(27-2)18(13-15)28-3/h10-11,13,16H,4-9,12,14H2,1-3H3,(H,22,26)
InChIKeyNMIHIQHSUZCLHM-UHFFFAOYSA-N
XLogP4.01
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylurea
CID 17275257
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylbenzamide
CID 6494950
N-cyclohexyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluorobenzamide
CID 6494663
1-cyclohexyl-3-(2-methoxyphenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 7356916
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
CID 55865766
N-cyclohexyl-N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83285428
3-(3-chlorophenyl)-1-cyclohexyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 17275392
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-4-methoxybenzamide
CID 6494677
3-tert-butyl-1-cyclohexyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 8895649
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(dipropylamino)ethyl]piperidine-4-carboxamide
CID 20922868
1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 95340972

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea?
The IUPAC name of 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea (CID 8895983) is 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea?
The canonical SMILES for 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea is CCCNC(=O)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea?
The InChIKey is NMIHIQHSUZCLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-12-22-21(26)25(16-8-6-5-7-9-16)14-19-23-20(24-29-19)15-10-11-17(27-2)18(13-15)28-3/h10-11,13,16H,4-9,12,14H2,1-3H3,(H,22,26).
What are the key properties of 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea?
1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea has a molecular weight of 402.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propylurea is sourced from PubChem (CID 8895983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).