1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea

C28H27N3O3 — CID 123644948

IUPAC1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cccc(-c2ccccc2CCOc2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-33-26-9-4-8-23(18-26)27-10-3-2-7-22(27)15-17-34-25-13-11-24(12-14-25)31-28(32)30-20-21-6-5-16-29-19-21/h2-14,16,18-19H,15,17,20H2,1H3,(H2,30,31,32)
InChIKeyHAJVQHXCCVMQFW-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.70
Rot. Bonds9

About 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 123644948) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID123644948
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCOc1cccc(-c2ccccc2CCOc2ccc(NC(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C28H27N3O3/c1-33-26-9-4-8-23(18-26)27-10-3-2-7-22(27)15-17-34-25-13-11-24(12-14-25)31-28(32)30-20-21-6-5-16-29-19-21/h2-14,16,18-19H,15,17,20H2,1H3,(H2,30,31,32)
InChIKeyHAJVQHXCCVMQFW-UHFFFAOYSA-N
XLogP5.70
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123330803
1-[[4-[2-(2-phenylphenyl)ethoxy]phenyl]methyl]-3-pyridin-4-ylurea
CID 152746535
1-[4-[2-[4-methyl-2-[3-(piperazin-1-ylmethyl)phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 159798151
1-[(1-methylpyridin-1-ium-3-yl)methyl]-3-[4-[2-(2-phenylphenyl)ethoxy]phenyl]urea
CID 123207671
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
1-[4-[2-(3-methoxyphenyl)phenyl]sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223135
1-[4-[2-[4-fluoro-2-[2-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 123708514
methyl 2-[[3-[[[4-[2-(2-phenylphenyl)ethoxy]phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]methoxycarbonylamino]acetate
CID 72944376
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-(4-methylphenyl)urea
CID 7261153

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 123644948) is 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea is COc1cccc(-c2ccccc2CCOc2ccc(NC(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is HAJVQHXCCVMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-33-26-9-4-8-23(18-26)27-10-3-2-7-22(27)15-17-34-25-13-11-24(12-14-25)31-28(32)30-20-21-6-5-16-29-19-21/h2-14,16,18-19H,15,17,20H2,1H3,(H2,30,31,32).
What are the key properties of 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 453.54 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3-methoxyphenyl)phenyl]ethoxy]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 123644948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).