1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea

C21H25N3O2 — CID 118762287

IUPAC1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea
SMILESO=C(NCCCC1CCOC1)Nc1ccc(/C=C/c2ccccn2)cc1
InChIInChI=1S/C21H25N3O2/c25-21(23-14-3-4-18-12-15-26-16-18)24-20-10-7-17(8-11-20)6-9-19-5-1-2-13-22-19/h1-2,5-11,13,18H,3-4,12,14-16H2,(H2,23,24,25)/b9-6+
InChIKeyOCIOGXFIMYZMJU-RMKNXTFCSA-N
MW351.45 g/mol
LogP4.19
Rot. Bonds7

About 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea

1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea (PubChem CID 118762287) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea
PubChem CID118762287
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea
SMILESO=C(NCCCC1CCOC1)Nc1ccc(/C=C/c2ccccn2)cc1
InChIInChI=1S/C21H25N3O2/c25-21(23-14-3-4-18-12-15-26-16-18)24-20-10-7-17(8-11-20)6-9-19-5-1-2-13-22-19/h1-2,5-11,13,18H,3-4,12,14-16H2,(H2,23,24,25)/b9-6+
InChIKeyOCIOGXFIMYZMJU-RMKNXTFCSA-N
XLogP4.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
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-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea?
The IUPAC name of 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea (CID 118762287) is 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea.
What is the SMILES notation for 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea?
The canonical SMILES for 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea is O=C(NCCCC1CCOC1)Nc1ccc(/C=C/c2ccccn2)cc1.
What is the InChIKey of 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea?
The InChIKey is OCIOGXFIMYZMJU-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(23-14-3-4-18-12-15-26-16-18)24-20-10-7-17(8-11-20)6-9-19-5-1-2-13-22-19/h1-2,5-11,13,18H,3-4,12,14-16H2,(H2,23,24,25)/b9-6+.
What are the key properties of 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea?
1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea has a molecular weight of 351.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-3-yl)propyl]-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]urea is sourced from PubChem (CID 118762287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).