3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

C22H31N5O4 — CID 50828552

IUPAC3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCCOCCCNC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C22H31N5O4/c1-3-30-16-6-12-23-22(29)26(2)15-11-19-24-20(31-25-19)17-7-9-18(10-8-17)21(28)27-13-4-5-14-27/h7-10H,3-6,11-16H2,1-2H3,(H,23,29)
InChIKeyMZWBFJKNKYNKBJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.58
Rot. Bonds10

About 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea

3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 50828552) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID50828552
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCCOCCCNC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C22H31N5O4/c1-3-30-16-6-12-23-22(29)26(2)15-11-19-24-20(31-25-19)17-7-9-18(10-8-17)21(28)27-13-4-5-14-27/h7-10H,3-6,11-16H2,1-2H3,(H,23,29)
InChIKeyMZWBFJKNKYNKBJ-UHFFFAOYSA-N
XLogP2.58
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]propanoate
CID 50828434
ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate
CID 92895760
N-methyl-N-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclohexanecarboxamide
CID 50817846
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828496
methyl 3-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]thiophene-2-carboxylate
CID 50828428
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828529
3-[(2S)-butan-2-yl]-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 92895766
N-methyl-N-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclobutanecarboxamide
CID 50817960
3-(2-ethoxyphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828458
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
3-(2,3-dimethylphenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828475
1-methyl-3-(3-methylphenyl)-1-[2-[5-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826834

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 50828552) is 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is CCOCCCNC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCC3)cc2)n1.
What is the InChIKey of 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is MZWBFJKNKYNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-3-30-16-6-12-23-22(29)26(2)15-11-19-24-20(31-25-19)17-7-9-18(10-8-17)21(28)27-13-4-5-14-27/h7-10H,3-6,11-16H2,1-2H3,(H,23,29).
What are the key properties of 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea?
3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 429.52 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 50828552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).