N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide

C18H26N4O5 — CID 55519085

IUPACN-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCC(C)C(CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C18H26N4O5/c1-13(2)16(21-6-8-27-9-7-21)11-19-17(23)12-20-18(24)14-4-3-5-15(10-14)22(25)26/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyROQDVYQAAMRULM-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.80
Rot. Bonds8

About N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 55519085) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID55519085
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC NameN-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCC(C)C(CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C18H26N4O5/c1-13(2)16(21-6-8-27-9-7-21)11-19-17(23)12-20-18(24)14-4-3-5-15(10-14)22(25)26/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyROQDVYQAAMRULM-UHFFFAOYSA-N
XLogP0.80
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.80
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

N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-4-nitrobenzamide
CID 30379685
N-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 7217179
3-chloro-N-[2-[(3-ethyl-2-morpholin-4-ylpentyl)amino]-2-oxoethyl]benzamide
CID 55550745
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46522286
N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]naphthalene-2-carboxamide
CID 25497917
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-morpholin-4-yl-3-nitrobenzamide
CID 871425

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 55519085) is N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide is CC(C)C(CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is ROQDVYQAAMRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-13(2)16(21-6-8-27-9-7-21)11-19-17(23)12-20-18(24)14-4-3-5-15(10-14)22(25)26/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 378.43 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-2-morpholin-4-ylbutyl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 55519085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).