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

C36H52N6O2 — CID 145396151

IUPACethane;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
SMILESC.C=NC1=C(/C=N/C)C(=O)N(c2cccc(COC(CCC)c3ccccc3)c2)CCN1C.CC.CNCc1ccccn1
InChIInChI=1S/C26H32N4O2.C7H10N2.C2H6.CH4/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;1-8-6-7-4-2-3-5-9-7;1-2;/h6-9,11-14,17-18,24H,3,5,10,15-16,19H2,1-2,4H3;2-5,8H,6H2,1H3;1-2H3;1H4/b27-18+;;;
InChIKeyWSMHTVOVMKEHKQ-BSVIKTLDSA-N
MW600.85 g/mol
LogP7.10
Rot. Bonds11

About 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

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 (PubChem CID 145396151) has the molecular formula C36H52N6O2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145396151
Molecular FormulaC36H52N6O2
Molecular Weight600.85 g/mol
Exact Mass600.42
IUPAC Nameethane;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
SMILESC.C=NC1=C(/C=N/C)C(=O)N(c2cccc(COC(CCC)c3ccccc3)c2)CCN1C.CC.CNCc1ccccn1
InChIInChI=1S/C26H32N4O2.C7H10N2.C2H6.CH4/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;1-8-6-7-4-2-3-5-9-7;1-2;/h6-9,11-14,17-18,24H,3,5,10,15-16,19H2,1-2,4H3;2-5,8H,6H2,1H3;1-2H3;1H4/b27-18+;;;
InChIKeyWSMHTVOVMKEHKQ-BSVIKTLDSA-N
XLogP7.10
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152
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
(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
2,9-dimethyl-6-[3-[[(1R)-1-[3-(methylamino)thiophen-2-yl]propoxy]methyl]phenyl]-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 138607935
1-methyl-4-[[3-[[3-(methylamino)-1-phenylpropoxy]methyl]phenyl]methyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 142566924
6-[3-[[1-(ethylamino)-4-methylpentan-3-yl]oxymethyl]phenyl]-9-methyl-2-methylsulfanyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 146401277
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
2,2-dimethylpropane;N-methyl-N-[3-[[3-(9-methyl-2,5-dioxo-7,8-dihydro-1H-pyrimido[4,5-e][1,4]diazepin-6-yl)phenyl]methoxy]-3-thiophen-2-ylpropyl]pentanamide
CID 145396002
3-[3-(4-methyl-2,3-dioxopiperazin-1-yl)phenyl]propanal
CID 117404708
1-[3-(difluoromethyl)phenyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 166541592
(E)-3,4-dimethyl-2-(methyliminomethyl)-N-[3-(1-phenylbutoxymethyl)phenyl]-N-propylhex-2-enamide
CID 145395788
1-methyl-4-[3-(2-oxopropyl)phenyl]piperazine-2,3-dione
CID 117404686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=NC1=C(/C=N/C)C(=O)N(c2cccc(COC(CCC)c3ccccc3)c2)CCN1C.CC.CNCc1ccccn1.
What is the InChIKey of 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?
The InChIKey is WSMHTVOVMKEHKQ-BSVIKTLDSA-N. The full InChI is InChI=1S/C26H32N4O2.C7H10N2.C2H6.CH4/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;1-8-6-7-4-2-3-5-9-7;1-2;/h6-9,11-14,17-18,24H,3,5,10,15-16,19H2,1-2,4H3;2-5,8H,6H2,1H3;1-2H3;1H4/b27-18+;;;.
What are the key properties of 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?
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 has a molecular weight of 600.85 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145396151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).