1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C22H18N4O3 — CID 134814219

IUPAC1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)
InChIKeyKKBVILNJYCRNQY-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 134814219) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID134814219
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)
InChIKeyKKBVILNJYCRNQY-UHFFFAOYSA-N
XLogP3.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-
CID 9865514
(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
CID 134814226
N-[7-(4-{[(3-methylphenyl)carbamoyl]amino}phenyl)-3-oxo-2,3-dihydro-1H-isoindol-4-yl]pyridine-3-carboxamide
CID 5329912
Pyrrolopyridine, 30
CID 16720208
(Z)-1-(2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-yl)-3-phenyl-urea
CID 46182735
(R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4-(pyridin-3-yl)phenyl)imidazolidine-2,4-dione
CID 49865166
1-[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409075
Phthalimide, N-3-pyridyl-
CID 167793
2-(2-(Pyridin-2-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 231380
2-(Pyridin-3-ylmethyl)isoindoline-1,3-dione
CID 709455
2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one
CID 5307944
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
CID 44526802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 134814219) is 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is KKBVILNJYCRNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29).
What are the key properties of 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 386.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 134814219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).