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

C19H28ClFN4O2 — CID 9131120

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-19(2,3)23-18(27)13-25-8-4-7-24(9-10-25)12-17(26)22-16-6-5-14(20)11-15(16)21/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyWKYQUWFLDVKCOD-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.34
Rot. Bonds5

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

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide (PubChem CID 9131120) has the molecular formula C19H28ClFN4O2 and a molecular weight of 398.91 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
PubChem CID9131120
Molecular FormulaC19H28ClFN4O2
Molecular Weight398.91 g/mol
Exact Mass398.19
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-19(2,3)23-18(27)13-25-8-4-7-24(9-10-25)12-17(26)22-16-6-5-14(20)11-15(16)21/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyWKYQUWFLDVKCOD-UHFFFAOYSA-N
XLogP2.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-tert-butyl-2-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 47017216
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 9131167
N-(4-chloro-2-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258674
[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8766648
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30721853
N-(5-chloro-2-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 8896475
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9390252
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30741234
N-(4-chloro-2-fluorophenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 18133462
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472
(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
CID 9131272

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide (CID 9131120) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide is CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
The InChIKey is WKYQUWFLDVKCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O2/c1-19(2,3)23-18(27)13-25-8-4-7-24(9-10-25)12-17(26)22-16-6-5-14(20)11-15(16)21/h5-6,11H,4,7-10,12-13H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide has a molecular weight of 398.91 g/mol, XLogP of 2.34, 5 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-(4-chloro-2-fluorophenyl)acetamide is sourced from PubChem (CID 9131120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).