1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea

C24H23N3O2 — CID 56924989

IUPAC1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea
SMILESCCOc1ccc(C#Cc2ccc(C(C)NC(=O)Nc3cccnc3)cc2)cc1
InChIInChI=1S/C24H23N3O2/c1-3-29-23-14-10-20(11-15-23)7-6-19-8-12-21(13-9-19)18(2)26-24(28)27-22-5-4-16-25-17-22/h4-5,8-18H,3H2,1-2H3,(H2,26,27,28)
InChIKeyMYIMFZYPRHRVJY-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.76
Rot. Bonds5

About 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea

1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea (PubChem CID 56924989) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea
PubChem CID56924989
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea
SMILESCCOc1ccc(C#Cc2ccc(C(C)NC(=O)Nc3cccnc3)cc2)cc1
InChIInChI=1S/C24H23N3O2/c1-3-29-23-14-10-20(11-15-23)7-6-19-8-12-21(13-9-19)18(2)26-24(28)27-22-5-4-16-25-17-22/h4-5,8-18H,3H2,1-2H3,(H2,26,27,28)
InChIKeyMYIMFZYPRHRVJY-UHFFFAOYSA-N
XLogP4.76
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 40637158
1-[1-(4-imidazol-1-ylphenyl)ethyl]-3-pyridin-3-ylurea
CID 18129096
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
1-(4-ethoxyphenyl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]urea
CID 60586866
1-[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-3-pyridin-3-ylurea
CID 97185687
1-[1-(4-ethoxyphenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 110892427
1-(1-methoxypropan-2-yl)-3-pyridin-3-ylurea
CID 51264614
1-(7-methyloctan-3-yl)-3-pyridin-3-ylurea
CID 167246935
1-[(4-methylphenoxy)methyl]-3-pyridin-3-ylurea
CID 108892981
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
1-(4-ethoxyphenyl)-3-(pyridine-3-carbonylamino)urea
CID 972166

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea (CID 56924989) is 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea is CCOc1ccc(C#Cc2ccc(C(C)NC(=O)Nc3cccnc3)cc2)cc1.
What is the InChIKey of 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea?
The InChIKey is MYIMFZYPRHRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-29-23-14-10-20(11-15-23)7-6-19-8-12-21(13-9-19)18(2)26-24(28)27-22-5-4-16-25-17-22/h4-5,8-18H,3H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea?
1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea has a molecular weight of 385.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 56924989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).