2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid

C16H22N2O6 — CID 174435734

IUPAC2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid
SMILESCCCCOCC(=O)N(C)c1cc(CC[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C16H22N2O6/c1-3-4-9-24-11-15(19)17(2)14-10-12(7-8-18(22)23)5-6-13(14)16(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,20,21)
InChIKeyDZCINDIQALONRN-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.98
Rot. Bonds10

About 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid

2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid (PubChem CID 174435734) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid
PubChem CID174435734
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid
SMILESCCCCOCC(=O)N(C)c1cc(CC[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C16H22N2O6/c1-3-4-9-24-11-15(19)17(2)14-10-12(7-8-18(22)23)5-6-13(14)16(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,20,21)
InChIKeyDZCINDIQALONRN-UHFFFAOYSA-N
XLogP1.98
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid
CID 174389448
2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid
CID 174390148
2-[methyl-(2-propoxyacetyl)amino]benzoic acid
CID 113287953
2-amino-4-(2-nitroethyl)benzoic acid
CID 67245755
2-bromo-4-pentylbenzoic acid
CID 15327817
2-butoxy-4-ethylbenzoic acid
CID 174580616
(2R)-2-[methyl-(2-pentoxyacetyl)amino]propanoic acid
CID 97098347
2-[(2-butoxyacetyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 119193563
4-butyl-2-hydroxybenzoic acid
CID 14895249
2-chloro-5-(2-nitroethyl)benzamide
CID 57071444
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
CID 106793474

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid?
The IUPAC name of 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid (CID 174435734) is 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid?
The canonical SMILES for 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid is CCCCOCC(=O)N(C)c1cc(CC[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid?
The InChIKey is DZCINDIQALONRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-3-4-9-24-11-15(19)17(2)14-10-12(7-8-18(22)23)5-6-13(14)16(20)21/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid?
2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxyacetyl)-methylamino]-4-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 174435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).