(4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate

C22H22N4O5 — CID 78765888

IUPAC(4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate
SMILESO=C(OCC1CN(Cc2ccccc2)CCO1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O5/c27-22(18-6-7-20(21(12-18)26(28)29)25-9-8-23-16-25)31-15-19-14-24(10-11-30-19)13-17-4-2-1-3-5-17/h1-9,12,16,19H,10-11,13-15H2
InChIKeyINCJYRVIKURQQJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.84
Rot. Bonds7

About (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate

(4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate (PubChem CID 78765888) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate
PubChem CID78765888
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate
SMILESO=C(OCC1CN(Cc2ccccc2)CCO1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H22N4O5/c27-22(18-6-7-20(21(12-18)26(28)29)25-9-8-23-16-25)31-15-19-14-24(10-11-30-19)13-17-4-2-1-3-5-17/h1-9,12,16,19H,10-11,13-15H2
InChIKeyINCJYRVIKURQQJ-UHFFFAOYSA-N
XLogP2.84
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43006687
(4-benzylmorpholin-2-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55325638
(4-benzylmorpholin-2-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55479602
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 31719529
(4-benzylmorpholin-2-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 56586482
N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
CID 78813527
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327
[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
CID 97240581

Frequently Asked Questions

What is the IUPAC name of (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate?
The IUPAC name of (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate (CID 78765888) is (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate.
What is the SMILES notation for (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate?
The canonical SMILES for (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate is O=C(OCC1CN(Cc2ccccc2)CCO1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate?
The InChIKey is INCJYRVIKURQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-22(18-6-7-20(21(12-18)26(28)29)25-9-8-23-16-25)31-15-19-14-24(10-11-30-19)13-17-4-2-1-3-5-17/h1-9,12,16,19H,10-11,13-15H2.
What are the key properties of (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate?
(4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate has a molecular weight of 422.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylmorpholin-2-yl)methyl 4-imidazol-1-yl-3-nitrobenzoate is sourced from PubChem (CID 78765888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).