1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea

C19H23N3O2 — CID 156584114

IUPAC1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
SMILESCCc1ccc(NC(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)cc1
InChIInChI=1S/C19H23N3O2/c1-2-14-3-5-17(6-4-14)21-19(23)22-18-13-24-12-16(18)11-15-7-9-20-10-8-15/h3-10,16,18H,2,11-13H2,1H3,(H2,21,22,23)/t16-,18-/m1/s1
InChIKeyALJMHTQFRRAVGP-SJLPKXTDSA-N
MW325.41 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea

1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea (PubChem CID 156584114) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
PubChem CID156584114
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
SMILESCCc1ccc(NC(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)cc1
InChIInChI=1S/C19H23N3O2/c1-2-14-3-5-17(6-4-14)21-19(23)22-18-13-24-12-16(18)11-15-7-9-20-10-8-15/h3-10,16,18H,2,11-13H2,1H3,(H2,21,22,23)/t16-,18-/m1/s1
InChIKeyALJMHTQFRRAVGP-SJLPKXTDSA-N
XLogP3.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea (CID 156584114) is 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea is CCc1ccc(NC(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
The InChIKey is ALJMHTQFRRAVGP-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-2-14-3-5-17(6-4-14)21-19(23)22-18-13-24-12-16(18)11-15-7-9-20-10-8-15/h3-10,16,18H,2,11-13H2,1H3,(H2,21,22,23)/t16-,18-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea?
1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea has a molecular weight of 325.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea is sourced from PubChem (CID 156584114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).