3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide

C21H27N5O4 — CID 89494145

IUPAC3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide
SMILESCCN1CCN(c2ccc(Nc3cc(C(=O)N(C)OC)ccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H27N5O4/c1-4-24-11-13-25(14-12-24)18-8-6-17(7-9-18)22-19-15-16(21(27)23(2)30-3)5-10-20(19)26(28)29/h5-10,15,22H,4,11-14H2,1-3H3
InChIKeyAMONUJHMMFSBPC-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.11
Rot. Bonds7

About 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide

3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide (PubChem CID 89494145) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide
PubChem CID89494145
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide
SMILESCCN1CCN(c2ccc(Nc3cc(C(=O)N(C)OC)ccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H27N5O4/c1-4-24-11-13-25(14-12-24)18-8-6-17(7-9-18)22-19-15-16(21(27)23(2)30-3)5-10-20(19)26(28)29/h5-10,15,22H,4,11-14H2,1-3H3
InChIKeyAMONUJHMMFSBPC-UHFFFAOYSA-N
XLogP3.11
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
methyl 3-(4-butoxyanilino)-4-nitrobenzoate
CID 90371362
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide (CID 89494145) is 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide is CCN1CCN(c2ccc(Nc3cc(C(=O)N(C)OC)ccc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide?
The InChIKey is AMONUJHMMFSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-24-11-13-25(14-12-24)18-8-6-17(7-9-18)22-19-15-16(21(27)23(2)30-3)5-10-20(19)26(28)29/h5-10,15,22H,4,11-14H2,1-3H3.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide?
3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide has a molecular weight of 413.48 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 89494145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).