1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone

C24H30N2O2 — CID 108545580

IUPAC1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)21-12-10-20(11-13-21)23(28)26-15-7-14-25(16-17-26)22(27)18-19-8-5-4-6-9-19/h4-6,8-13H,7,14-18H2,1-3H3
InChIKeyVYPOUTLBJSJQBM-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.90
Rot. Bonds3

About 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone

1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone (PubChem CID 108545580) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
PubChem CID108545580
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)21-12-10-20(11-13-21)23(28)26-15-7-14-25(16-17-26)22(27)18-19-8-5-4-6-9-19/h4-6,8-13H,7,14-18H2,1-3H3
InChIKeyVYPOUTLBJSJQBM-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110814857
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone (CID 108545580) is 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone is CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
The InChIKey is VYPOUTLBJSJQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(2,3)21-12-10-20(11-13-21)23(28)26-15-7-14-25(16-17-26)22(27)18-19-8-5-4-6-9-19/h4-6,8-13H,7,14-18H2,1-3H3.
What are the key properties of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone?
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone has a molecular weight of 378.52 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone is sourced from PubChem (CID 108545580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).