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

C21H24N4O5 — CID 7328854

IUPACmethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
SMILESCCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-3-23-10-12-24(13-11-23)19-9-6-16(21(27)30-2)14-18(19)22-20(26)15-4-7-17(8-5-15)25(28)29/h4-9,14H,3,10-13H2,1-2H3,(H,22,26)
InChIKeyQCEXAUURCHVGJK-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.78
Rot. Bonds6

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

methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate (PubChem CID 7328854) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
PubChem CID7328854
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namemethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
SMILESCCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-3-23-10-12-24(13-11-23)19-9-6-16(21(27)30-2)14-18(19)22-20(26)15-4-7-17(8-5-15)25(28)29/h4-9,14H,3,10-13H2,1-2H3,(H,22,26)
InChIKeyQCEXAUURCHVGJK-UHFFFAOYSA-N
XLogP2.78
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.78
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

methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
ethyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 17017756
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17334046
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 52636806
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
CID 7328887
ethyl 4-(4-ethylpiperazin-1-yl)-3-[(4-propan-2-yloxybenzoyl)amino]benzoate
CID 17358144
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate (CID 7328854) is methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate is CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
The InChIKey is QCEXAUURCHVGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-3-23-10-12-24(13-11-23)19-9-6-16(21(27)30-2)14-18(19)22-20(26)15-4-7-17(8-5-15)25(28)29/h4-9,14H,3,10-13H2,1-2H3,(H,22,26).
What are the key properties of methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate?
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate has a molecular weight of 412.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 7328854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).