2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide

C21H26N4O4 — CID 31787443

IUPAC2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C21H26N4O4/c1-23(2)20-8-7-18(25(27)28)13-19(20)21(26)22-14-16-5-3-4-6-17(16)15-24-9-11-29-12-10-24/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,26)
InChIKeyYPGDDPJDAOGACM-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.42
Rot. Bonds7

About 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide

2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide (PubChem CID 31787443) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
PubChem CID31787443
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C21H26N4O4/c1-23(2)20-8-7-18(25(27)28)13-19(20)21(26)22-14-16-5-3-4-6-17(16)15-24-9-11-29-12-10-24/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,26)
InChIKeyYPGDDPJDAOGACM-UHFFFAOYSA-N
XLogP2.42
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 9481549
2-(dimethylamino)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 24584061
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
2-(dimethylamino)-N-[4-(2-morpholin-4-ylethyl)phenyl]-5-nitrobenzamide
CID 55906043
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
N-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348
2-(dimethylamino)-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 31746360
2-(dimethylamino)-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 9206110
2-(dimethylamino)-N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-5-nitrobenzamide
CID 36532677
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 134021384

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide (CID 31787443) is 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide?
The InChIKey is YPGDDPJDAOGACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-23(2)20-8-7-18(25(27)28)13-19(20)21(26)22-14-16-5-3-4-6-17(16)15-24-9-11-29-12-10-24/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide?
2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide has a molecular weight of 398.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 31787443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).