2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one

C25H33N3O2 — CID 166492608

IUPAC2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one
SMILESCC(C)COc1ccc(CN2Cc3ccccc3CN(C3CCNCC3)C2=O)cc1
InChIInChI=1S/C25H33N3O2/c1-19(2)18-30-24-9-7-20(8-10-24)15-27-16-21-5-3-4-6-22(21)17-28(25(27)29)23-11-13-26-14-12-23/h3-10,19,23,26H,11-18H2,1-2H3
InChIKeyLKRAADDDYFVNAZ-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.41
Rot. Bonds6

About 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one

2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one (PubChem CID 166492608) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one.

Molecular Properties

Compound Name2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one
PubChem CID166492608
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one
SMILESCC(C)COc1ccc(CN2Cc3ccccc3CN(C3CCNCC3)C2=O)cc1
InChIInChI=1S/C25H33N3O2/c1-19(2)18-30-24-9-7-20(8-10-24)15-27-16-21-5-3-4-6-22(21)17-28(25(27)29)23-11-13-26-14-12-23/h3-10,19,23,26H,11-18H2,1-2H3
InChIKeyLKRAADDDYFVNAZ-UHFFFAOYSA-N
XLogP4.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one?
The IUPAC name of 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one (CID 166492608) is 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one.
What is the SMILES notation for 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one?
The canonical SMILES for 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one is CC(C)COc1ccc(CN2Cc3ccccc3CN(C3CCNCC3)C2=O)cc1.
What is the InChIKey of 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one?
The InChIKey is LKRAADDDYFVNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19(2)18-30-24-9-7-20(8-10-24)15-27-16-21-5-3-4-6-22(21)17-28(25(27)29)23-11-13-26-14-12-23/h3-10,19,23,26H,11-18H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one?
2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one has a molecular weight of 407.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one is sourced from PubChem (CID 166492608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).