N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

C23H29N5O4 — CID 42913625

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H29N5O4/c1-16-5-4-6-17(2)22(16)25-21(29)15-24-23(30)18(3)26-11-13-27(14-12-26)19-7-9-20(10-8-19)28(31)32/h4-10,18H,11-15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyXJFRLGVNLQFREZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.48
Rot. Bonds7

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 42913625) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID42913625
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H29N5O4/c1-16-5-4-6-17(2)22(16)25-21(29)15-24-23(30)18(3)26-11-13-27(14-12-26)19-7-9-20(10-8-19)28(31)32/h4-10,18H,11-15H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyXJFRLGVNLQFREZ-UHFFFAOYSA-N
XLogP2.48
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 31629845
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
(2R)-2-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9033789
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032994
N-naphthalen-1-yl-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 4824587
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 27633039
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266337
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266339
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 25466162

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (CID 42913625) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is XJFRLGVNLQFREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-16-5-4-6-17(2)22(16)25-21(29)15-24-23(30)18(3)26-11-13-27(14-12-26)19-7-9-20(10-8-19)28(31)32/h4-10,18H,11-15H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 439.52 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 42913625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).