1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

C24H33N3O2 — CID 26283362

IUPAC1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN(CC)c1ccc(CN2CCC(=O)N(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C24H33N3O2/c1-4-26(5-2)22-10-6-20(7-11-22)18-25-15-14-24(28)27(17-16-25)19-21-8-12-23(29-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3
InChIKeyFHTUQBFSMZRROH-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.78
Rot. Bonds8

About 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 26283362) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID26283362
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCCN(CC)c1ccc(CN2CCC(=O)N(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C24H33N3O2/c1-4-26(5-2)22-10-6-20(7-11-22)18-25-15-14-24(28)27(17-16-25)19-21-8-12-23(29-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3
InChIKeyFHTUQBFSMZRROH-UHFFFAOYSA-N
XLogP3.78
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 782564
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26352505
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
1-[[4-(diethylamino)phenyl]methyl]-4-[(2,4-dimethoxypyrimidin-5-yl)methyl]piperazine-2,3-dione
CID 13286602
1-[(3-methoxyphenyl)methyl]-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733208
1-ethyl-4-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 46493015
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 42538234

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 26283362) is 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is CCN(CC)c1ccc(CN2CCC(=O)N(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is FHTUQBFSMZRROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-4-26(5-2)22-10-6-20(7-11-22)18-25-15-14-24(28)27(17-16-25)19-21-8-12-23(29-3)13-9-21/h6-13H,4-5,14-19H2,1-3H3.
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 395.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26283362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).