2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid

C17H23N3O6 — CID 42943745

IUPAC2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C17H23N3O6/c21-17(22)14-9-13(20(23)24)1-2-15(14)18-10-16(12-3-6-26-11-12)19-4-7-25-8-5-19/h1-2,9,12,16,18H,3-8,10-11H2,(H,21,22)
InChIKeyIWSSAJQYBBBPHF-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.44
Rot. Bonds7

About 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid

2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid (PubChem CID 42943745) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid
PubChem CID42943745
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C17H23N3O6/c21-17(22)14-9-13(20(23)24)1-2-15(14)18-10-16(12-3-6-26-11-12)19-4-7-25-8-5-19/h1-2,9,12,16,18H,3-8,10-11H2,(H,21,22)
InChIKeyIWSSAJQYBBBPHF-UHFFFAOYSA-N
XLogP1.44
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]amino]-3-nitrobenzamide
CID 31657724
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 42942600
N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitro-1H-indole-3-carboxamide
CID 47090989
3-methyl-N-[(2R)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]-5-nitropyridin-2-amine
CID 94824919
5-nitro-N-[(2S)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]pyridin-2-amine
CID 94178641
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
CID 55590017
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
methyl 2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-5-nitrobenzoate
CID 55533713
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
(2S)-N-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-2-phenylbutanamide
CID 94150246
2-(ethylamino)-5-nitro-N-(oxan-4-yl)benzamide
CID 62170102

Frequently Asked Questions

What is the IUPAC name of 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid (CID 42943745) is 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCC(C1CCOC1)N1CCOCC1.
What is the InChIKey of 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid?
The InChIKey is IWSSAJQYBBBPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c21-17(22)14-9-13(20(23)24)1-2-15(14)18-10-16(12-3-6-26-11-12)19-4-7-25-8-5-19/h1-2,9,12,16,18H,3-8,10-11H2,(H,21,22).
What are the key properties of 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid?
2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid has a molecular weight of 365.39 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 42943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).