[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

C27H36N2O2 — CID 1012465

IUPAC[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H36N2O2/c1-26(2,3)22-12-8-20(9-13-22)24(30)28-16-7-17-29(19-18-28)25(31)21-10-14-23(15-11-21)27(4,5)6/h8-15H,7,16-19H2,1-6H3
InChIKeyMXQQGFJGIADEOO-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.27
Rot. Bonds2

About [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 1012465) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID1012465
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C27H36N2O2/c1-26(2,3)22-12-8-20(9-13-22)24(30)28-16-7-17-29(19-18-28)25(31)21-10-14-23(15-11-21)27(4,5)6/h8-15H,7,16-19H2,1-6H3
InChIKeyMXQQGFJGIADEOO-UHFFFAOYSA-N
XLogP5.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (CID 1012465) is [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is MXQQGFJGIADEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-26(2,3)22-12-8-20(9-13-22)24(30)28-16-7-17-29(19-18-28)25(31)21-10-14-23(15-11-21)27(4,5)6/h8-15H,7,16-19H2,1-6H3.
What are the key properties of [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 420.60 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 1012465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).