2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide

C22H25N5O4 — CID 39633776

IUPAC2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1)NC1CC1
InChIInChI=1S/C22H25N5O4/c28-21(24-18-7-8-18)15-25-10-12-26(13-11-25)22(29)16-6-9-19(20(14-16)27(30)31)23-17-4-2-1-3-5-17/h1-6,9,14,18,23H,7-8,10-13,15H2,(H,24,28)
InChIKeyYBQOFNSKSMPQDS-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.37
Rot. Bonds7

About 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide

2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide (PubChem CID 39633776) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
PubChem CID39633776
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1)NC1CC1
InChIInChI=1S/C22H25N5O4/c28-21(24-18-7-8-18)15-25-10-12-26(13-11-25)22(29)16-6-9-19(20(14-16)27(30)31)23-17-4-2-1-3-5-17/h1-6,9,14,18,23H,7-8,10-13,15H2,(H,24,28)
InChIKeyYBQOFNSKSMPQDS-UHFFFAOYSA-N
XLogP2.37
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 46664005
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
CID 25343813
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carbonyl]benzamide
CID 30828376
4-anilino-3-nitrobenzoic acid
CID 3824366
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
(4-anilino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023731
1-(4-anilino-3-nitrobenzoyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55848788
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide (CID 39633776) is 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide is O=C(CN1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1)NC1CC1.
What is the InChIKey of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide?
The InChIKey is YBQOFNSKSMPQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c28-21(24-18-7-8-18)15-25-10-12-26(13-11-25)22(29)16-6-9-19(20(14-16)27(30)31)23-17-4-2-1-3-5-17/h1-6,9,14,18,23H,7-8,10-13,15H2,(H,24,28).
What are the key properties of 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide?
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide has a molecular weight of 423.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 39633776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).