4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid

C21H24N4O6 — CID 141030273

IUPAC4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
SMILESCCOC(=O)N1CCN(Cc2cccc(Nc3ccc(C(=O)O)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O6/c1-2-31-21(28)24-10-8-23(9-11-24)14-15-4-3-5-17(12-15)22-18-7-6-16(20(26)27)13-19(18)25(29)30/h3-7,12-13,22H,2,8-11,14H2,1H3,(H,26,27)
InChIKeyPKRCFHUQBLCKAN-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.31
Rot. Bonds7

About 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid

4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid (PubChem CID 141030273) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
PubChem CID141030273
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
SMILESCCOC(=O)N1CCN(Cc2cccc(Nc3ccc(C(=O)O)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H24N4O6/c1-2-31-21(28)24-10-8-23(9-11-24)14-15-4-3-5-17(12-15)22-18-7-6-16(20(26)27)13-19(18)25(29)30/h3-7,12-13,22H,2,8-11,14H2,1H3,(H,26,27)
InChIKeyPKRCFHUQBLCKAN-UHFFFAOYSA-N
XLogP3.31
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.31
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

2-methoxyethyl 4-[3-[[4-(1-ethoxy-2-oxoethyl)piperazin-1-yl]methyl]anilino]-3-nitrobenzoate
CID 87417619
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate
CID 22741906
ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate
CID 22330089
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
3-(4-benzylpiperazin-1-yl)-1-[4-(2,4-dinitroanilino)phenyl]propan-1-one;dihydrochloride
CID 87824427

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid?
The IUPAC name of 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid (CID 141030273) is 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid is CCOC(=O)N1CCN(Cc2cccc(Nc3ccc(C(=O)O)cc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid?
The InChIKey is PKRCFHUQBLCKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-2-31-21(28)24-10-8-23(9-11-24)14-15-4-3-5-17(12-15)22-18-7-6-16(20(26)27)13-19(18)25(29)30/h3-7,12-13,22H,2,8-11,14H2,1H3,(H,26,27).
What are the key properties of 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid?
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid is sourced from PubChem (CID 141030273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).