4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid

C19H19N3O6 — CID 119240010

IUPAC4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C19H19N3O6/c23-18(21-8-9-28-17(12-21)19(24)25)14-6-7-15(16(10-14)22(26)27)20-11-13-4-2-1-3-5-13/h1-7,10,17,20H,8-9,11-12H2,(H,24,25)
InChIKeyQSSHNSKMCHCNLM-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.13
Rot. Bonds6

About 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid

4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid (PubChem CID 119240010) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
PubChem CID119240010
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C19H19N3O6/c23-18(21-8-9-28-17(12-21)19(24)25)14-6-7-15(16(10-14)22(26)27)20-11-13-4-2-1-3-5-13/h1-7,10,17,20H,8-9,11-12H2,(H,24,25)
InChIKeyQSSHNSKMCHCNLM-UHFFFAOYSA-N
XLogP2.13
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
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

[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
N-[[1-[4-(benzylamino)-3-nitrobenzoyl]piperidin-3-yl]methyl]acetamide
CID 86853932
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 47982185
[4-[3-(benzylamino)-4-nitrophenyl]piperidin-1-yl]-phenylmethanone
CID 67183263
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid (CID 119240010) is 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid?
The InChIKey is QSSHNSKMCHCNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c23-18(21-8-9-28-17(12-21)19(24)25)14-6-7-15(16(10-14)22(26)27)20-11-13-4-2-1-3-5-13/h1-7,10,17,20H,8-9,11-12H2,(H,24,25).
What are the key properties of 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid?
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid has a molecular weight of 385.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119240010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).