2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide

C23H28N4O6 — CID 55781175

IUPAC2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C23H28N4O6/c1-16(2)24-22(28)15-33-20-8-7-17(13-21(20)32-3)23(29)26-11-9-25(10-12-26)18-5-4-6-19(14-18)27(30)31/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,24,28)
InChIKeyVPRGRQGXNMRHAZ-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.47
Rot. Bonds8

About 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide

2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 55781175) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
PubChem CID55781175
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C23H28N4O6/c1-16(2)24-22(28)15-33-20-8-7-17(13-21(20)32-3)23(29)26-11-9-25(10-12-26)18-5-4-6-19(14-18)27(30)31/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,24,28)
InChIKeyVPRGRQGXNMRHAZ-UHFFFAOYSA-N
XLogP2.47
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

2-[4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 55851382
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539
2-[2-methoxy-4-[4-(3-methylphenyl)piperazine-1-carbonyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 46649792
2-[4-(3-aminopiperidine-1-carbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 119380963
2-[2-methoxy-4-[3-(methylamino)piperidine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
CID 119492705
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
2-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 120657442
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 55742942
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide (CID 55781175) is 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide is COc1cc(C(=O)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)ccc1OCC(=O)NC(C)C.
What is the InChIKey of 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is VPRGRQGXNMRHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-16(2)24-22(28)15-33-20-8-7-17(13-21(20)32-3)23(29)26-11-9-25(10-12-26)18-5-4-6-19(14-18)27(30)31/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,24,28).
What are the key properties of 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide?
2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 456.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 55781175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).