1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea

C26H33N5O2 — CID 10297483

IUPAC1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea
SMILESCNC(=O)N(Cc1ccccc1)C1CCN(Cc2nc(C(O)c3ccccc3)[nH]c2C)CC1
InChIInChI=1S/C26H33N5O2/c1-19-23(29-25(28-19)24(32)21-11-7-4-8-12-21)18-30-15-13-22(14-16-30)31(26(33)27-2)17-20-9-5-3-6-10-20/h3-12,22,24,32H,13-18H2,1-2H3,(H,27,33)(H,28,29)
InChIKeySDTHUFMBFACYNH-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.61
Rot. Bonds7

About 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea

1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea (PubChem CID 10297483) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea
PubChem CID10297483
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea
SMILESCNC(=O)N(Cc1ccccc1)C1CCN(Cc2nc(C(O)c3ccccc3)[nH]c2C)CC1
InChIInChI=1S/C26H33N5O2/c1-19-23(29-25(28-19)24(32)21-11-7-4-8-12-21)18-30-15-13-22(14-16-30)31(26(33)27-2)17-20-9-5-3-6-10-20/h3-12,22,24,32H,13-18H2,1-2H3,(H,27,33)(H,28,29)
InChIKeySDTHUFMBFACYNH-UHFFFAOYSA-N
XLogP3.61
TPSA84.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea?
The IUPAC name of 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea (CID 10297483) is 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea?
The canonical SMILES for 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea is CNC(=O)N(Cc1ccccc1)C1CCN(Cc2nc(C(O)c3ccccc3)[nH]c2C)CC1.
What is the InChIKey of 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea?
The InChIKey is SDTHUFMBFACYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19-23(29-25(28-19)24(32)21-11-7-4-8-12-21)18-30-15-13-22(14-16-30)31(26(33)27-2)17-20-9-5-3-6-10-20/h3-12,22,24,32H,13-18H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea?
1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea has a molecular weight of 447.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-[[2-[hydroxy(phenyl)methyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylurea is sourced from PubChem (CID 10297483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).