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

C32H44N4O2 — CID 146419674

IUPAC4-[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
SMILESC=C(CCC)/N=C/C1=C(C(C)CC)N(C)CCN(c2cccc(OCCN(C)Cc3ccccc3)c2)C1=O
InChIInChI=1S/C32H44N4O2/c1-7-13-26(4)33-23-30-31(25(3)8-2)35(6)18-19-36(32(30)37)28-16-12-17-29(22-28)38-21-20-34(5)24-27-14-10-9-11-15-27/h9-12,14-17,22-23,25H,4,7-8,13,18-21,24H2,1-3,5-6H3/b33-23+
InChIKeyPFWZGAHUPWMUET-GZZLJNBRSA-N
MW516.73 g/mol
LogP6.16
Rot. Bonds13

About 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

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 (PubChem CID 146419674) has the molecular formula C32H44N4O2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID146419674
Molecular FormulaC32H44N4O2
Molecular Weight516.73 g/mol
Exact Mass516.35
IUPAC Name4-[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
SMILESC=C(CCC)/N=C/C1=C(C(C)CC)N(C)CCN(c2cccc(OCCN(C)Cc3ccccc3)c2)C1=O
InChIInChI=1S/C32H44N4O2/c1-7-13-26(4)33-23-30-31(25(3)8-2)35(6)18-19-36(32(30)37)28-16-12-17-29(22-28)38-21-20-34(5)24-27-14-10-9-11-15-27/h9-12,14-17,22-23,25H,4,7-8,13,18-21,24H2,1-3,5-6H3/b33-23+
InChIKeyPFWZGAHUPWMUET-GZZLJNBRSA-N
XLogP6.16
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622
1-methyl-7-(methylideneamino)-6-(methyliminomethyl)-4-[3-(1-phenylbutoxymethyl)phenyl]-2,3-dihydro-1,4-diazepin-5-one
CID 145396152
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
3-[2-[(4-ethylphenyl)methyl-methylamino]ethoxy]aniline
CID 43587259
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
6-[3-[3-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]propoxy]phenyl]-9-methyl-2-propyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one;propane
CID 145395967
1-butyl-3-(3-phenylmethoxyphenyl)imidazolidine-2-thione
CID 24797907
2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid
CID 11396976
1-(3-butan-2-ylphenyl)-3-methylimidazolidin-2-one
CID 126760369
3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
1-[2-[2-(3-fluorophenoxy)ethyl-methylamino]acetyl]imidazolidin-2-one
CID 47056965
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC)/N=C/C1=C(C(C)CC)N(C)CCN(c2cccc(OCCN(C)Cc3ccccc3)c2)C1=O.
What is the InChIKey of 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?
The InChIKey is PFWZGAHUPWMUET-GZZLJNBRSA-N. The full InChI is InChI=1S/C32H44N4O2/c1-7-13-26(4)33-23-30-31(25(3)8-2)35(6)18-19-36(32(30)37)28-16-12-17-29(22-28)38-21-20-34(5)24-27-14-10-9-11-15-27/h9-12,14-17,22-23,25H,4,7-8,13,18-21,24H2,1-3,5-6H3/b33-23+.
What are the key properties of 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?
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 has a molecular weight of 516.73 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146419674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).