4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride

C13H20ClN3O4 — CID 120827071

IUPAC4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCC(C)NC)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4.ClH/c1-4-20-12-6-5-10(7-11(12)16(18)19)13(17)15-8-9(2)14-3;/h5-7,9,14H,4,8H2,1-3H3,(H,15,17);1H
InChIKeyMURLTVQXMWQCSL-UHFFFAOYSA-N
MW317.77 g/mol
LogP1.75
Rot. Bonds7

About 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride

4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride (PubChem CID 120827071) has the molecular formula C13H20ClN3O4 and a molecular weight of 317.77 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
PubChem CID120827071
Molecular FormulaC13H20ClN3O4
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC Name4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCC(C)NC)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H19N3O4.ClH/c1-4-20-12-6-5-10(7-11(12)16(18)19)13(17)15-8-9(2)14-3;/h5-7,9,14H,4,8H2,1-3H3,(H,15,17);1H
InChIKeyMURLTVQXMWQCSL-UHFFFAOYSA-N
XLogP1.75
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-[2-(1,3-benzothiazol-2-yl)propyl]-4-ethoxy-3-nitrobenzamide
CID 86858118
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride?
The IUPAC name of 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride (CID 120827071) is 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride is CCOc1ccc(C(=O)NCC(C)NC)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride?
The InChIKey is MURLTVQXMWQCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4.ClH/c1-4-20-12-6-5-10(7-11(12)16(18)19)13(17)15-8-9(2)14-3;/h5-7,9,14H,4,8H2,1-3H3,(H,15,17);1H.
What are the key properties of 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride?
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride has a molecular weight of 317.77 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120827071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).