nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate

C15H21N3O4 — CID 174470686

IUPACnitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCCc1cc(C(=O)O[N+](=O)[O-])ccc1CN1CCN(C)CC1
InChIInChI=1S/C15H21N3O4/c1-3-12-10-13(15(19)22-18(20)21)4-5-14(12)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIZYDBPPDZHGBPP-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.34
Rot. Bonds5

About nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate

nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 174470686) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namenitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
PubChem CID174470686
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namenitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate
SMILESCCc1cc(C(=O)O[N+](=O)[O-])ccc1CN1CCN(C)CC1
InChIInChI=1S/C15H21N3O4/c1-3-12-10-13(15(19)22-18(20)21)4-5-14(12)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIZYDBPPDZHGBPP-UHFFFAOYSA-N
XLogP1.34
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
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

3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
nitro 4-amino-3-ethylbenzoate
CID 174312439
3-butyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 59835509
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
CID 23073542
3-bromo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;dihydrochloride
CID 23073503
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
3-amino-N-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 82167851
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
CID 155387476
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412

Frequently Asked Questions

What is the IUPAC name of nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 174470686) is nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate is CCc1cc(C(=O)O[N+](=O)[O-])ccc1CN1CCN(C)CC1.
What is the InChIKey of nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate?
The InChIKey is IZYDBPPDZHGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-12-10-13(15(19)22-18(20)21)4-5-14(12)11-17-8-6-16(2)7-9-17/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate?
nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 307.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 174470686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).