N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide

C21H26N4O4 — CID 47982185

IUPACN-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2cccc(CN3CCOC(C)C3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O4/c1-15-13-24(8-9-29-15)14-17-5-3-4-16(10-17)12-23-19-7-6-18(21(26)22-2)11-20(19)25(27)28/h3-7,10-11,15,23H,8-9,12-14H2,1-2H3,(H,22,26)
InChIKeyOWVPSQBHVDFYGZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.79
Rot. Bonds7

About N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide

N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide (PubChem CID 47982185) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
PubChem CID47982185
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCc2cccc(CN3CCOC(C)C3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O4/c1-15-13-24(8-9-29-15)14-17-5-3-4-16(10-17)12-23-19-7-6-18(21(26)22-2)11-20(19)25(27)28/h3-7,10-11,15,23H,8-9,12-14H2,1-2H3,(H,22,26)
InChIKeyOWVPSQBHVDFYGZ-UHFFFAOYSA-N
XLogP2.79
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.79
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-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-nitroaniline
CID 133389364
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 47900135
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-nitropyridin-2-amine
CID 47982157
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393721
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
3-[(2-methylmorpholin-4-yl)methyl]benzohydrazide
CID 63569378
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56573944
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094
[4-(benzylamino)-3-nitrophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 34281724
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
4-[4-(benzylamino)-3-nitrobenzoyl]morpholine-2-carboxylic acid
CID 119240010

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide (CID 47982185) is N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide is CNC(=O)c1ccc(NCc2cccc(CN3CCOC(C)C3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
The InChIKey is OWVPSQBHVDFYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15-13-24(8-9-29-15)14-17-5-3-4-16(10-17)12-23-19-7-6-18(21(26)22-2)11-20(19)25(27)28/h3-7,10-11,15,23H,8-9,12-14H2,1-2H3,(H,22,26).
What are the key properties of N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide?
N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide has a molecular weight of 398.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methylamino]-3-nitrobenzamide is sourced from PubChem (CID 47982185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).