1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone

C30H36N2O — CID 23907830

IUPAC1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
SMILESCC(C)(C)c1ccc(CN2CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H36N2O/c1-30(2,3)27-17-15-24(16-18-27)23-31-19-10-20-32(22-21-31)29(33)28(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-18,28H,10,19-23H2,1-3H3
InChIKeyNVGQGAYGXXAIET-UHFFFAOYSA-N
MW440.63 g/mol
LogP5.85
Rot. Bonds5

About 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone

1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone (PubChem CID 23907830) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
PubChem CID23907830
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
SMILESCC(C)(C)c1ccc(CN2CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H36N2O/c1-30(2,3)27-17-15-24(16-18-27)23-31-19-10-20-32(22-21-31)29(33)28(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-18,28H,10,19-23H2,1-3H3
InChIKeyNVGQGAYGXXAIET-UHFFFAOYSA-N
XLogP5.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
1-(4-ethylpiperazin-1-yl)-2,2-diphenylethanone
CID 2303179
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23904631
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
2,2-diphenyl-1-(4-propylpiperazin-1-yl)ethanone
CID 11232518
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone (CID 23907830) is 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone is CC(C)(C)c1ccc(CN2CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
The InChIKey is NVGQGAYGXXAIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O/c1-30(2,3)27-17-15-24(16-18-27)23-31-19-10-20-32(22-21-31)29(33)28(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-9,11-18,28H,10,19-23H2,1-3H3.
What are the key properties of 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone?
1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone has a molecular weight of 440.63 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 23907830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).