ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate

C21H25N3O4 — CID 22741906

IUPACethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Nc2cccc(C3CCCN(C)C3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-3-28-21(25)16-9-10-19(20(13-16)24(26)27)22-18-8-4-6-15(12-18)17-7-5-11-23(2)14-17/h4,6,8-10,12-13,17,22H,3,5,7,11,14H2,1-2H3
InChIKeyKMHLOMMXCIVLAL-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.32
Rot. Bonds6

About ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate

ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate (PubChem CID 22741906) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate
PubChem CID22741906
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(Nc2cccc(C3CCCN(C)C3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-3-28-21(25)16-9-10-19(20(13-16)24(26)27)22-18-8-4-6-15(12-18)17-7-5-11-23(2)14-17/h4,6,8-10,12-13,17,22H,3,5,7,11,14H2,1-2H3
InChIKeyKMHLOMMXCIVLAL-UHFFFAOYSA-N
XLogP4.32
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate
CID 22330089
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
CID 141030273
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
3-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 22856989
ethyl 3-methyl-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95397578
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethyl 3-(1-methylpiperidin-4-yl)benzoate
CID 116988913
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
CID 89007903
CID 89007903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate (CID 22741906) is ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate is CCOC(=O)c1ccc(Nc2cccc(C3CCCN(C)C3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate?
The InChIKey is KMHLOMMXCIVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-28-21(25)16-9-10-19(20(13-16)24(26)27)22-18-8-4-6-15(12-18)17-7-5-11-23(2)14-17/h4,6,8-10,12-13,17,22H,3,5,7,11,14H2,1-2H3.
What are the key properties of ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate?
ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate has a molecular weight of 383.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate is sourced from PubChem (CID 22741906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).