1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea

C21H21N3O3 — CID 1103367

IUPAC1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC
InChIInChI=1S/C21H21N3O3/c1-26-19-8-7-18(14-20(19)27-2)24-21(25)23-17-5-3-15(4-6-17)13-16-9-11-22-12-10-16/h3-12,14H,13H2,1-2H3,(H2,23,24,25)
InChIKeyGROMYFZLFCKVII-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.33
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea

1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea (PubChem CID 1103367) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
PubChem CID1103367
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC
InChIInChI=1S/C21H21N3O3/c1-26-19-8-7-18(14-20(19)27-2)24-21(25)23-17-5-3-15(4-6-17)13-16-9-11-22-12-10-16/h3-12,14H,13H2,1-2H3,(H2,23,24,25)
InChIKeyGROMYFZLFCKVII-UHFFFAOYSA-N
XLogP4.33
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
N-(3-{5-[(3,4,5-trimethoxyphenyl)amino]pyridin-3-yl}phenyl)acetamide
CID 11574718
4-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 16749540
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 961305
5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
CID 16749217
5-(3,4-Dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)amino]pyridine-3-carbonitrile
CID 24860129
1-Phenyl-3-(4-{6-[(3,4,5-trimethoxyphenyl)amino]pyrazin-2-yl}phenyl)urea
CID 24879141
1-Methyl-1-(1-methyl-2-pyridin-4-yl-ethyl)-3-(4-phenoxy-phenyl)-urea
CID 10915401
1-[4-(6,7-Dimethoxy-quinolin-4-yloxy)-phenyl]-3-p-tolyl-urea
CID 11441787
1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
1-(3,4-Dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea
CID 2956389
1-(Pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 2330745

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea (CID 1103367) is 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
The InChIKey is GROMYFZLFCKVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-19-8-7-18(14-20(19)27-2)24-21(25)23-17-5-3-15(4-6-17)13-16-9-11-22-12-10-16/h3-12,14H,13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea?
1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea has a molecular weight of 363.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 1103367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).