1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea

C26H22ClN3O2 — CID 88907391

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
SMILESO=C(NCc1ccc(Cl)nc1)Nc1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H22ClN3O2/c27-25-15-12-20(16-28-25)17-29-26(31)30-22-13-10-19(11-14-22)18-32-24-9-5-4-8-23(24)21-6-2-1-3-7-21/h1-16H,17-18H2,(H2,29,30,31)
InChIKeyKDIRAFUOVBMRQY-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.30
Rot. Bonds7

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea

1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea (PubChem CID 88907391) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
PubChem CID88907391
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
SMILESO=C(NCc1ccc(Cl)nc1)Nc1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H22ClN3O2/c27-25-15-12-20(16-28-25)17-29-26(31)30-22-13-10-19(11-14-22)18-32-24-9-5-4-8-23(24)21-6-2-1-3-7-21/h1-16H,17-18H2,(H2,29,30,31)
InChIKeyKDIRAFUOVBMRQY-UHFFFAOYSA-N
XLogP6.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-3-pyridinyl)methylcarbamoylamino]-N-(2-methoxyphenyl)benzamide
CID 78893033
methyl 2-[[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944040
1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 118550333
1-[[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]pyridin-1-ium-3-yl]methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea
CID 72943460
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea
CID 78892694
1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123573415
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]urea
CID 78893561
N-(4-chlorophenyl)-2-(2-phenylphenoxy)acetamide
CID 7894368
1-(2-chloro-4-pyridinyl)-3-[[4-[(2-phenylphenyl)sulfonylamino]phenyl]methyl]urea
CID 88907437
1-(4-fluorophenyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76900484
[3-[[[4-[(2-phenylphenoxy)methyl]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methyl 2-(acetyloxymethyl)pyrrolidine-1-carboxylate
CID 123774966

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea (CID 88907391) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea is O=C(NCc1ccc(Cl)nc1)Nc1ccc(COc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
The InChIKey is KDIRAFUOVBMRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c27-25-15-12-20(16-28-25)17-29-26(31)30-22-13-10-19(11-14-22)18-32-24-9-5-4-8-23(24)21-6-2-1-3-7-21/h1-16H,17-18H2,(H2,29,30,31).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea?
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea has a molecular weight of 443.93 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[4-[(2-phenylphenoxy)methyl]phenyl]urea is sourced from PubChem (CID 88907391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).