2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C23H29N5O5 — CID 55494767

IUPAC2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H29N5O5/c1-17(23(30)25-20-14-19(28(31)32)8-9-21(20)33-2)27-12-10-26(11-13-27)16-22(29)24-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyGUDLBTLRVLOXHS-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.86
Rot. Bonds9

About 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 55494767) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID55494767
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H29N5O5/c1-17(23(30)25-20-14-19(28(31)32)8-9-21(20)33-2)27-12-10-26(11-13-27)16-22(29)24-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyGUDLBTLRVLOXHS-UHFFFAOYSA-N
XLogP1.86
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
CID 47535135
(2S)-2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 30637178
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide
CID 24596402
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41379567

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 55494767) is 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(CC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is GUDLBTLRVLOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-17(23(30)25-20-14-19(28(31)32)8-9-21(20)33-2)27-12-10-26(11-13-27)16-22(29)24-15-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 455.52 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 55494767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).