4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one

C23H31N3O — CID 170259552

IUPAC4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(CC(C)CCc2ccccc2CN)C(=O)c2ccccc21
InChIInChI=1S/C23H31N3O/c1-3-25-14-15-26(23(27)21-10-6-7-11-22(21)25)17-18(2)12-13-19-8-4-5-9-20(19)16-24/h4-11,18H,3,12-17,24H2,1-2H3
InChIKeySJQFLGFGUAGQJG-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.70
Rot. Bonds7

About 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one

4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 170259552) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one
PubChem CID170259552
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one
SMILESCCN1CCN(CC(C)CCc2ccccc2CN)C(=O)c2ccccc21
InChIInChI=1S/C23H31N3O/c1-3-25-14-15-26(23(27)21-10-6-7-11-22(21)25)17-18(2)12-13-19-8-4-5-9-20(19)16-24/h4-11,18H,3,12-17,24H2,1-2H3
InChIKeySJQFLGFGUAGQJG-UHFFFAOYSA-N
XLogP3.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-1-ethyl-8-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927338
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2-[2-methyl-3-(methylamino)propyl]-4,5-dihydro-3H-2-benzazepin-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one (CID 170259552) is 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(CC(C)CCc2ccccc2CN)C(=O)c2ccccc21.
What is the InChIKey of 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is SJQFLGFGUAGQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-3-25-14-15-26(23(27)21-10-6-7-11-22(21)25)17-18(2)12-13-19-8-4-5-9-20(19)16-24/h4-11,18H,3,12-17,24H2,1-2H3.
What are the key properties of 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one?
4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 365.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(aminomethyl)phenyl]-2-methylbutyl]-1-ethyl-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 170259552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).