2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

C24H40N4O3 — CID 46667361

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
SMILESCOc1ccc(C(NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C24H40N4O3/c1-18(2)23(19-8-10-20(31-6)11-9-19)25-21(29)16-27-12-7-13-28(15-14-27)17-22(30)26-24(3,4)5/h8-11,18,23H,7,12-17H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyXRDZIQNANSVFHQ-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.43
Rot. Bonds8

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide (PubChem CID 46667361) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
PubChem CID46667361
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
SMILESCOc1ccc(C(NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C24H40N4O3/c1-18(2)23(19-8-10-20(31-6)11-9-19)25-21(29)16-27-12-7-13-28(15-14-27)17-22(30)26-24(3,4)5/h8-11,18,23H,7,12-17H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyXRDZIQNANSVFHQ-UHFFFAOYSA-N
XLogP2.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide with MolForge

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 92763021
2-(4-hydroxypiperidin-1-yl)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 41335963
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46666038
4-[2-(tert-butylamino)-2-oxoethyl]-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]piperazine-1-carboxamide
CID 51929849
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 96504314
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55625942
2-(azepan-1-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46657908
2-(4-methylpiperazin-1-yl)-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 29230660
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46667413
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 51284667
2-(cyclopropylmethylamino)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119693481
2-(4-methoxyphenoxy)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 9048684

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide (CID 46667361) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide is COc1ccc(C(NC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)C(C)C)cc1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
The InChIKey is XRDZIQNANSVFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-18(2)23(19-8-10-20(31-6)11-9-19)25-21(29)16-27-12-7-13-28(15-14-27)17-22(30)26-24(3,4)5/h8-11,18,23H,7,12-17H2,1-6H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide has a molecular weight of 432.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 46667361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).