2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

C24H40N4O2 — CID 9131399

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)c1ccc(CCNC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H40N4O2/c1-19(2)21-9-7-20(8-10-21)11-12-25-22(29)17-27-13-6-14-28(16-15-27)18-23(30)26-24(3,4)5/h7-10,19H,6,11-18H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyPGYUNPOYJHKOEF-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.39
Rot. Bonds8

About 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 9131399) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
PubChem CID9131399
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
SMILESCC(C)c1ccc(CCNC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H40N4O2/c1-19(2)21-9-7-20(8-10-21)11-12-25-22(29)17-27-13-6-14-28(16-15-27)18-23(30)26-24(3,4)5/h7-10,19H,6,11-18H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyPGYUNPOYJHKOEF-UHFFFAOYSA-N
XLogP2.39
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclopentylpiperazin-1-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 34423625
2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 95297143
N-methyl-1-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 42542896
2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 146132057
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8621771
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8994370
N-[2-(4-fluorophenyl)ethyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 35096313
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
2-(3-anilinopyrrolidin-1-yl)-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 56500528
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 35803946
4-[2-(tert-butylamino)-2-oxoethyl]-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]piperazine-1-carboxamide
CID 51929849
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 36856314

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide (CID 9131399) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide is CC(C)c1ccc(CCNC(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
The InChIKey is PGYUNPOYJHKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-19(2)21-9-7-20(8-10-21)11-12-25-22(29)17-27-13-6-14-28(16-15-27)18-23(30)26-24(3,4)5/h7-10,19H,6,11-18H2,1-5H3,(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-[2-(4-propan-2-ylphenyl)ethyl]acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 416.61 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-[2-(4-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 9131399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).