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

C20H30F2N4O3 — CID 9131152

IUPAC2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H30F2N4O3/c1-20(2,3)24-18(28)14-26-10-4-9-25(11-12-26)13-17(27)23-15-5-7-16(8-6-15)29-19(21)22/h5-8,19H,4,9-14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyHYSDLTCCAVQOOH-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.15
Rot. Bonds7

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

2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 9131152) has the molecular formula C20H30F2N4O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID9131152
Molecular FormulaC20H30F2N4O3
Molecular Weight412.48 g/mol
Exact Mass412.23
IUPAC Name2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C20H30F2N4O3/c1-20(2,3)24-18(28)14-26-10-4-9-25(11-12-26)13-17(27)23-15-5-7-16(8-6-15)29-19(21)22/h5-8,19H,4,9-14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyHYSDLTCCAVQOOH-UHFFFAOYSA-N
XLogP2.15
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
N-[4-(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110877849
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9131080
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 27194088
N-[4-(difluoromethoxy)phenyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetamide
CID 3908014
N-[4-(difluoromethoxy)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 8932791
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
N-[4-(difluoromethoxy)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 4818615
2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 34435186
(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-chlorophenyl)propanamide
CID 9131272
2-(4-benzylpiperidin-1-yl)-N-[4-(difluoromethoxy)phenyl]acetamide;hydrochloride
CID 18778024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide (CID 9131152) is 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide is CC(C)(C)NC(=O)CN1CCCN(CC(=O)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is HYSDLTCCAVQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O3/c1-20(2,3)24-18(28)14-26-10-4-9-25(11-12-26)13-17(27)23-15-5-7-16(8-6-15)29-19(21)22/h5-8,19H,4,9-14H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 412.48 g/mol, XLogP of 2.15, 7 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-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 9131152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).