1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one

C26H32N4O2 — CID 145396152

IUPAC1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
SMILESC=NC1=C(/C=N/C)C(=O)N(c2cccc(COC(CCC)c3ccccc3)c2)CCN1C
InChIInChI=1S/C26H32N4O2/c1-5-10-24(21-12-7-6-8-13-21)32-19-20-11-9-14-22(17-20)30-16-15-29(4)25(28-3)23(18-27-2)26(30)31/h6-9,11-14,17-18,24H,3,5,10,15-16,19H2,1-2,4H3/b27-18+
InChIKeyXDASDBRXEJCYLZ-OVVQPSECSA-N
MW432.57 g/mol
LogP4.64
Rot. Bonds9

About 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one

1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one (PubChem CID 145396152) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one.

Molecular Properties

Compound Name1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
PubChem CID145396152
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
SMILESC=NC1=C(/C=N/C)C(=O)N(c2cccc(COC(CCC)c3ccccc3)c2)CCN1C
InChIInChI=1S/C26H32N4O2/c1-5-10-24(21-12-7-6-8-13-21)32-19-20-11-9-14-22(17-20)30-16-15-29(4)25(28-3)23(18-27-2)26(30)31/h6-9,11-14,17-18,24H,3,5,10,15-16,19H2,1-2,4H3/b27-18+
InChIKeyXDASDBRXEJCYLZ-OVVQPSECSA-N
XLogP4.64
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methane;1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one;N-methyl-1-pyridin-2-ylmethanamine
CID 145396151
2-amino-9-methyl-6-[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;sulfane
CID 158812739
7-[(E)-butylideneamino]-6-methanimidoyl-1-methyl-4-[3-[(3-methyl-1-phenylpentoxy)methyl]phenyl]-2,3-dihydro-1,4-diazepin-5-one;ethane;5-methylsulfanylpentan-2-one;propane
CID 145395844
tert-butyl N-[(3R)-3-[[3-(2-amino-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-phenylpropyl]-N-methylcarbamate
CID 138633001
tert-butyl N-[(Z)-2-amino-3-[amino-[[3-[4-methyl-5-(methylideneamino)-6-[(Z)-methylsulfanylmethyliminomethyl]-7-oxo-2,3-dihydro-1,4-diazepin-1-yl]phenyl]methyl]amino]prop-2-enyl]-N-methylcarbamate
CID 145395759
(3aS)-5-[3-[[(1R)-3-(methylamino)-1-phenylpropoxy]methyl]phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 142566938
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
9-methyl-6-[3-(1-thiophen-2-ylpentoxymethyl)phenyl]-2-(trifluoromethyl)-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 161330599
(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
CID 145395788
3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
CID 117404708
4-[3-[2-[benzyl(methyl)amino]ethoxy]phenyl]-7-butan-2-yl-1-methyl-6-(pent-1-en-2-yliminomethyl)-2,3-dihydro-1,4-diazepin-5-one
CID 146419674
1-(3-butan-2-ylphenyl)-3-methylimidazolidin-2-one
CID 126760369

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one?
The IUPAC name of 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one (CID 145396152) is 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one.
What is the SMILES notation for 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one?
The canonical SMILES for 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one is C=NC1=C(/C=N/C)C(=O)N(c2cccc(COC(CCC)c3ccccc3)c2)CCN1C.
What is the InChIKey of 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one?
The InChIKey is XDASDBRXEJCYLZ-OVVQPSECSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-5-10-24(21-12-7-6-8-13-21)32-19-20-11-9-14-22(17-20)30-16-15-29(4)25(28-3)23(18-27-2)26(30)31/h6-9,11-14,17-18,24H,3,5,10,15-16,19H2,1-2,4H3/b27-18+.
What are the key properties of 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one?
1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one has a molecular weight of 432.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one is sourced from PubChem (CID 145396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).