(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride

C14H21ClN4O4 — CID 120919758

IUPAC(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O4.ClH/c1-10-13(16-8-9-22-10)14(19)17-7-6-15-11-4-2-3-5-12(11)18(20)21;/h2-5,10,13,15-16H,6-9H2,1H3,(H,17,19);1H/t10-,13+;/m1./s1
InChIKeyHNMGRBRKPCQQGJ-HTKOBJQYSA-N
MW344.80 g/mol
LogP0.92
Rot. Bonds6

About (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride

(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride (PubChem CID 120919758) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride
PubChem CID120919758
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O4.ClH/c1-10-13(16-8-9-22-10)14(19)17-7-6-15-11-4-2-3-5-12(11)18(20)21;/h2-5,10,13,15-16H,6-9H2,1H3,(H,17,19);1H/t10-,13+;/m1./s1
InChIKeyHNMGRBRKPCQQGJ-HTKOBJQYSA-N
XLogP0.92
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R,3S)-2-methyl-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]morpholine-3-carboxamide
CID 120928111
N-[2-(2-nitroanilino)ethyl]pyrrolidine-3-carboxamide
CID 119692403
(2R,3S)-N-benzyl-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120916874
(2R,3S)-N-[2-(2-chlorophenyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120921534
(2R,3S)-N-[2-(2-fluorophenyl)ethyl]-2-methylmorpholine-3-carboxamide
CID 120919267
(2R,3S)-N-(2-aminoethyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 131186208
(2R,3S)-2-methyl-N-[2-(2-methylphenoxy)ethyl]morpholine-3-carboxamide;hydrochloride
CID 120926955
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
(2R,3S)-2-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]morpholine-3-carboxamide;hydrochloride
CID 120928659
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
(2R,3S)-N-[2-(benzylsulfamoyl)ethyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120924330
tert-butyl (3R,4S)-3-methyl-4-[2-(2-nitroanilino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 97247486

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride (CID 120919758) is (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)NCCNc1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride?
The InChIKey is HNMGRBRKPCQQGJ-HTKOBJQYSA-N. The full InChI is InChI=1S/C14H20N4O4.ClH/c1-10-13(16-8-9-22-10)14(19)17-7-6-15-11-4-2-3-5-12(11)18(20)21;/h2-5,10,13,15-16H,6-9H2,1H3,(H,17,19);1H/t10-,13+;/m1./s1.
What are the key properties of (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride?
(2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[2-(2-nitroanilino)ethyl]morpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120919758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).