N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide

C16H20N4O4 — CID 78799293

IUPACN-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
SMILESN#CCCN(CCN1CCOCC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N4O4/c17-6-1-7-19(9-8-18-10-12-24-13-11-18)16(21)14-2-4-15(5-3-14)20(22)23/h2-5H,1,7-13H2
InChIKeyMULJHCSIRPNDDG-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.28
Rot. Bonds7

About N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide

N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide (PubChem CID 78799293) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
PubChem CID78799293
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
SMILESN#CCCN(CCN1CCOCC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N4O4/c17-6-1-7-19(9-8-18-10-12-24-13-11-18)16(21)14-2-4-15(5-3-14)20(22)23/h2-5H,1,7-13H2
InChIKeyMULJHCSIRPNDDG-UHFFFAOYSA-N
XLogP1.28
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
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

N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 78799295
1-(2-cyanoethyl)-1-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)urea
CID 71943631
3,5-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520123
5-chloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 134014764
2,4-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520270
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
4-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
CID 60954321
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78799313
ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide
CID 60520082
2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 60949087
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 78799349

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide (CID 78799293) is N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide is N#CCCN(CCN1CCOCC1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide?
The InChIKey is MULJHCSIRPNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c17-6-1-7-19(9-8-18-10-12-24-13-11-18)16(21)14-2-4-15(5-3-14)20(22)23/h2-5H,1,7-13H2.
What are the key properties of N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide?
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide has a molecular weight of 332.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide is sourced from PubChem (CID 78799293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).