1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea

C53H59N15O6 — CID 87410887

About 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea

1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 87410887) has the molecular formula C53H59N15O6 and a molecular weight of 1002.15 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea
• PubChem CID: 87410887
• Molecular Formula: C53H59N15O6
• Molecular Weight: 1002.15 g/mol
• Exact Mass: 1001.48
• IUPAC Name: 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea
• SMILES: Cc1ccc(CNC(=O)Nc2cccc3[nH]c(=O)[nH]c23)c(N(C)C)c1.Cc1ccc(CNC(=O)Nc2cccc3[nH]c(=O)[nH]c23)c(N2CCCCC2)c1.O=C(NCc1ccncc1)Nc1cccc2[nH]c(=O)[nH]c12
• InChI: InChI=1S/C21H25N5O2.C18H21N5O2.C14H13N5O2/c1-14-8-9-15(18(12-14)26-10-3-2-4-11-26)13-22-20(27)23-16-6-5-7-17-19(16)25-21(28)24-17;1-11-7-8-12(15(9-11)23(2)3)10-19-17(24)20-13-5-4-6-14-16(13)22-18(25)21-14;20-13(16-8-9-4-6-15-7-5-9)17-10-2-1-3-11-12(10)19-14(21)18-11/h5-9,12H,2-4,10-11,13H2,1H3,(H2,22,23,27)(H2,24,25,28);4-9H,10H2,1-3H3,(H2,19,20,24)(H2,21,22,25);1-7H,8H2,(H2,16,17,20)(H2,18,19,21)
• InChIKey: YFVQHFMITMDYKE-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 288.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.15
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea?

The IUPAC name of 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea (CID 87410887) is 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea.

What is the SMILES notation for 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea?

The canonical SMILES for 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea is Cc1ccc(CNC(=O)Nc2cccc3[nH]c(=O)[nH]c23)c(N(C)C)c1.Cc1ccc(CNC(=O)Nc2cccc3[nH]c(=O)[nH]c23)c(N2CCCCC2)c1.O=C(NCc1ccncc1)Nc1cccc2[nH]c(=O)[nH]c12.

What is the InChIKey of 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea?

The InChIKey is YFVQHFMITMDYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.C18H21N5O2.C14H13N5O2/c1-14-8-9-15(18(12-14)26-10-3-2-4-11-26)13-22-20(27)23-16-6-5-7-17-19(16)25-21(28)24-17;1-11-7-8-12(15(9-11)23(2)3)10-19-17(24)20-13-5-4-6-14-16(13)22-18(25)21-14;20-13(16-8-9-4-6-15-7-5-9)17-10-2-1-3-11-12(10)19-14(21)18-11/h5-9,12H,2-4,10-11,13H2,1H3,(H2,22,23,27)(H2,24,25,28);4-9H,10H2,1-3H3,(H2,19,20,24)(H2,21,22,25);1-7H,8H2,(H2,16,17,20)(H2,18,19,21).

What are the key properties of 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea?

1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 1002.15 g/mol, XLogP of 7.60, 11 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(dimethylamino)-4-methylphenyl]methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-[(4-methyl-2-piperidin-1-ylphenyl)methyl]-3-(2-oxo-1,3-dihydrobenzimidazol-4-yl)urea;1-(2-oxo-1,3-dihydrobenzimidazol-4-yl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 87410887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).