1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

C21H32N2O3 — CID 108546462

IUPAC1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-6-19(24)22-10-7-11-23(13-12-22)20(25)15-26-18-9-8-16(2)14-17(18)21(3,4)5/h8-9,14H,6-7,10-13,15H2,1-5H3
InChIKeyYEYOXMXYMDFUMD-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108546462) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID108546462
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H32N2O3/c1-6-19(24)22-10-7-11-23(13-12-22)20(25)15-26-18-9-8-16(2)14-17(18)21(3,4)5/h8-9,14H,6-7,10-13,15H2,1-5H3
InChIKeyYEYOXMXYMDFUMD-UHFFFAOYSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545179
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535649
(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108568664
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone
CID 108568669
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]ethanone
CID 108763859
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-methylbenzoic acid
CID 61379862
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-chloro-2,2-dimethylpropanamide
CID 108564979

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 108546462) is 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)COc2ccc(C)cc2C(C)(C)C)CC1.
What is the InChIKey of 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YEYOXMXYMDFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-6-19(24)22-10-7-11-23(13-12-22)20(25)15-26-18-9-8-16(2)14-17(18)21(3,4)5/h8-9,14H,6-7,10-13,15H2,1-5H3.
What are the key properties of 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108546462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).