N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide

C25H40N4O3 — CID 41118319

IUPACN-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCCCCN2CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)26-23(30)18-27-14-16-28(17-15-27)24(31)19-29-13-7-5-6-8-22(29)20-9-11-21(32-4)12-10-20/h9-12,22H,5-8,13-19H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyFNGZRGLXURCRQV-JOCHJYFZSA-N
MW444.62 g/mol
LogP2.67
Rot. Bonds6

About N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide (PubChem CID 41118319) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
PubChem CID41118319
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC NameN-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
SMILESCOc1ccc([C@H]2CCCCCN2CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-25(2,3)26-23(30)18-27-14-16-28(17-15-27)24(31)19-29-13-7-5-6-8-22(29)20-9-11-21(32-4)12-10-20/h9-12,22H,5-8,13-19H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyFNGZRGLXURCRQV-JOCHJYFZSA-N
XLogP2.67
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 26514387
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998
1-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908851
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-tert-butylacetamide
CID 78808255
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
2-[(2S)-4-acetyl-2-(4-methoxyphenyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 124969488
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 24568529
N,N-bis(2-cyanoethyl)-2-[2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 60570471
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60505377
N-[[4-(dimethylamino)phenyl]methyl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 41083446
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-propylacetamide
CID 47117656

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide (CID 41118319) is N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide is COc1ccc([C@H]2CCCCCN2CC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide?
The InChIKey is FNGZRGLXURCRQV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-25(2,3)26-23(30)18-27-14-16-28(17-15-27)24(31)19-29-13-7-5-6-8-22(29)20-9-11-21(32-4)12-10-20/h9-12,22H,5-8,13-19H2,1-4H3,(H,26,30)/t22-/m1/s1.
What are the key properties of N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide has a molecular weight of 444.62 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 41118319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).