1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea

C22H35N3O3 — CID 3244294

IUPAC1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea
SMILESCCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C22H35N3O3/c1-5-19-7-9-20(10-8-19)23-22(27)25(13-6-16-28-17(2)3)21-11-14-24(15-12-21)18(4)26/h7-10,17,21H,5-6,11-16H2,1-4H3,(H,23,27)
InChIKeyYIZITIBEZFSHFK-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.91
Rot. Bonds8

About 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea

1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea (PubChem CID 3244294) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea
PubChem CID3244294
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea
SMILESCCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C22H35N3O3/c1-5-19-7-9-20(10-8-19)23-22(27)25(13-6-16-28-17(2)3)21-11-14-24(15-12-21)18(4)26/h7-10,17,21H,5-6,11-16H2,1-4H3,(H,23,27)
InChIKeyYIZITIBEZFSHFK-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea (CID 3244294) is 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea is CCc1ccc(NC(=O)N(CCCOC(C)C)C2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea?
The InChIKey is YIZITIBEZFSHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-5-19-7-9-20(10-8-19)23-22(27)25(13-6-16-28-17(2)3)21-11-14-24(15-12-21)18(4)26/h7-10,17,21H,5-6,11-16H2,1-4H3,(H,23,27).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea?
1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea has a molecular weight of 389.54 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(4-ethylphenyl)-1-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 3244294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).