2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide

C23H35N5O3 — CID 55432084

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
SMILESCCNC(=O)NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H35N5O3/c1-2-24-23(31)25-22(30)21(19-10-6-5-7-11-19)28-16-14-26(15-17-28)18-20(29)27-12-8-3-4-9-13-27/h5-7,10-11,21H,2-4,8-9,12-18H2,1H3,(H2,24,25,30,31)
InChIKeyAYARNHQGAFIHSQ-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.59
Rot. Bonds6

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide (PubChem CID 55432084) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
PubChem CID55432084
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
SMILESCCNC(=O)NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C23H35N5O3/c1-2-24-23(31)25-22(30)21(19-10-6-5-7-11-19)28-16-14-26(15-17-28)18-20(29)27-12-8-3-4-9-13-27/h5-7,10-11,21H,2-4,8-9,12-18H2,1H3,(H2,24,25,30,31)
InChIKeyAYARNHQGAFIHSQ-UHFFFAOYSA-N
XLogP1.59
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(ethylcarbamoyl)-2-phenyl-2-piperidin-1-ylacetamide
CID 26551632
2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-N,2-diphenylacetamide
CID 46662933
(2S)-N-cyclopropyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-2-phenylacetamide
CID 30959081
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55432148
ethyl 4-[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]piperazine-1-carboxylate
CID 8543837
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 46614784
(2S)-N-(ethylcarbamoyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 9130513
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 55412944
(2S)-N-(ethylcarbamoyl)-2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30152167
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide
CID 55543892
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30738137
N-(ethylcarbamoyl)-2-[4-(3-phenylbutanoyl)piperazin-1-yl]propanamide
CID 47073336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide (CID 55432084) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide is CCNC(=O)NC(=O)C(c1ccccc1)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide?
The InChIKey is AYARNHQGAFIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-2-24-23(31)25-22(30)21(19-10-6-5-7-11-19)28-16-14-26(15-17-28)18-20(29)27-12-8-3-4-9-13-27/h5-7,10-11,21H,2-4,8-9,12-18H2,1H3,(H2,24,25,30,31).
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide has a molecular weight of 429.57 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(ethylcarbamoyl)-2-phenylacetamide is sourced from PubChem (CID 55432084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).