2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid

C19H26N2O6 — CID 174390148

IUPAC2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid
SMILESC=CCCOCC(=O)N(CCCC)c1cc(CC[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C19H26N2O6/c1-3-5-10-20(18(22)14-27-12-6-4-2)17-13-15(9-11-21(25)26)7-8-16(17)19(23)24/h4,7-8,13H,2-3,5-6,9-12,14H2,1H3,(H,23,24)
InChIKeyGHZZSKZMTVUKEP-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.93
Rot. Bonds13

About 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid

2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid (PubChem CID 174390148) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid
PubChem CID174390148
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid
SMILESC=CCCOCC(=O)N(CCCC)c1cc(CC[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C19H26N2O6/c1-3-5-10-20(18(22)14-27-12-6-4-2)17-13-15(9-11-21(25)26)7-8-16(17)19(23)24/h4,7-8,13H,2-3,5-6,9-12,14H2,1H3,(H,23,24)
InChIKeyGHZZSKZMTVUKEP-UHFFFAOYSA-N
XLogP2.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid?
The IUPAC name of 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid (CID 174390148) is 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid?
The canonical SMILES for 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid is C=CCCOCC(=O)N(CCCC)c1cc(CC[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid?
The InChIKey is GHZZSKZMTVUKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-3-5-10-20(18(22)14-27-12-6-4-2)17-13-15(9-11-21(25)26)7-8-16(17)19(23)24/h4,7-8,13H,2-3,5-6,9-12,14H2,1H3,(H,23,24).
What are the key properties of 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid?
2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.93, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-but-3-enoxyacetyl)-butylamino]-4-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 174390148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).