1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one

C28H33N3O2 — CID 142566924

IUPAC1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(OCc1cccc(CN2CCN(C)c3ccccc3C2=O)c1)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-29-16-15-27(24-11-4-3-5-12-24)33-21-23-10-8-9-22(19-23)20-31-18-17-30(2)26-14-7-6-13-25(26)28(31)32/h3-14,19,27,29H,15-18,20-21H2,1-2H3
InChIKeyZRNWQMAJLVKQIE-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.65
Rot. Bonds9

About 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one

1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 142566924) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID142566924
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCNCCC(OCc1cccc(CN2CCN(C)c3ccccc3C2=O)c1)c1ccccc1
InChIInChI=1S/C28H33N3O2/c1-29-16-15-27(24-11-4-3-5-12-24)33-21-23-10-8-9-22(19-23)20-31-18-17-30(2)26-14-7-6-13-25(26)28(31)32/h3-14,19,27,29H,15-18,20-21H2,1-2H3
InChIKeyZRNWQMAJLVKQIE-UHFFFAOYSA-N
XLogP4.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one (CID 142566924) is 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one is CNCCC(OCc1cccc(CN2CCN(C)c3ccccc3C2=O)c1)c1ccccc1.
What is the InChIKey of 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is ZRNWQMAJLVKQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-29-16-15-27(24-11-4-3-5-12-24)33-21-23-10-8-9-22(19-23)20-31-18-17-30(2)26-14-7-6-13-25(26)28(31)32/h3-14,19,27,29H,15-18,20-21H2,1-2H3.
What are the key properties of 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one?
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 443.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 142566924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).