ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate

C22H25ClN4O5 — CID 17017756

IUPACethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H25ClN4O5/c1-3-25-9-11-26(12-10-25)19-8-6-16(22(29)32-4-2)13-18(19)24-21(28)15-5-7-17(23)20(14-15)27(30)31/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,28)
InChIKeyPXDFGROAPVQEFD-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.82
Rot. Bonds7

About ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate

ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate (PubChem CID 17017756) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
PubChem CID17017756
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Nameethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H25ClN4O5/c1-3-25-9-11-26(12-10-25)19-8-6-16(22(29)32-4-2)13-18(19)24-21(28)15-5-7-17(23)20(14-15)27(30)31/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,28)
InChIKeyPXDFGROAPVQEFD-UHFFFAOYSA-N
XLogP3.82
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.82
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

ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17334046
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-propan-2-yloxybenzoyl)amino]benzoate
CID 17358144
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 43914684
ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 56773097
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate (CID 17017756) is ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate is CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate?
The InChIKey is PXDFGROAPVQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-3-25-9-11-26(12-10-25)19-8-6-16(22(29)32-4-2)13-18(19)24-21(28)15-5-7-17(23)20(14-15)27(30)31/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,28).
What are the key properties of ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate?
ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate has a molecular weight of 460.92 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 17017756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).