[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate

C22H26N6O7 — CID 11134672

IUPAC[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
SMILESCC(=O)[O-].NC(=[NH2+])c1ccc(CNC(=O)CC2OCCN(Nc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H22N6O5.C2H4O2/c21-19(22)14-6-4-13(5-7-14)12-23-18(27)11-17-20(28)25(8-9-31-17)24-15-2-1-3-16(10-15)26(29)30;1-2(3)4/h1-7,10,17,24H,8-9,11-12H2,(H3,21,22)(H,23,27);1H3,(H,3,4)
InChIKeyIBGMHWZBKBQKMT-UHFFFAOYSA-N
MW486.49 g/mol
LogP-1.92
Rot. Bonds8

About [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate

[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate (PubChem CID 11134672) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate.

Molecular Properties

Compound Name[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
PubChem CID11134672
Molecular FormulaC22H26N6O7
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate
SMILESCC(=O)[O-].NC(=[NH2+])c1ccc(CNC(=O)CC2OCCN(Nc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H22N6O5.C2H4O2/c21-19(22)14-6-4-13(5-7-14)12-23-18(27)11-17-20(28)25(8-9-31-17)24-15-2-1-3-16(10-15)26(29)30;1-2(3)4/h1-7,10,17,24H,8-9,11-12H2,(H3,21,22)(H,23,27);1H3,(H,3,4)
InChIKeyIBGMHWZBKBQKMT-UHFFFAOYSA-N
XLogP-1.92
TPSA205.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetic acid
CID 11808555
N-[(2R)-2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzamide
CID 11730366
benzyl N-[amino-[4-[[[2-[(2S)-3-oxo-4-(2-phenylethylamino)morpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 57366108
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
2-morpholin-2-yl-N-[(4-nitrophenyl)methyl]acetamide
CID 66426771
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
CID 22478688
(2S)-N-[(4-methylphenyl)methyl]-2-(3-nitroanilino)propanamide
CID 9274324
N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide
CID 71894770
1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(3-nitrophenyl)urea
CID 47092617
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
The IUPAC name of [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate (CID 11134672) is [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate.
What is the SMILES notation for [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
The canonical SMILES for [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate is CC(=O)[O-].NC(=[NH2+])c1ccc(CNC(=O)CC2OCCN(Nc3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
The InChIKey is IBGMHWZBKBQKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O5.C2H4O2/c21-19(22)14-6-4-13(5-7-14)12-23-18(27)11-17-20(28)25(8-9-31-17)24-15-2-1-3-16(10-15)26(29)30;1-2(3)4/h1-7,10,17,24H,8-9,11-12H2,(H3,21,22)(H,23,27);1H3,(H,3,4).
What are the key properties of [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate?
[amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate has a molecular weight of 486.49 g/mol, XLogP of -1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[[2-[4-(3-nitroanilino)-3-oxomorpholin-2-yl]acetyl]amino]methyl]phenyl]methylidene]azanium acetate is sourced from PubChem (CID 11134672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).