N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide

C20H32N4O4 — CID 42957538

IUPACN-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H32N4O4/c1-5-22(6-2)19(15(3)4)14-21-20(25)16-7-8-17(18(13-16)24(26)27)23-9-11-28-12-10-23/h7-8,13,15,19H,5-6,9-12,14H2,1-4H3,(H,21,25)
InChIKeyHQLAELQSTQDPQG-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.53
Rot. Bonds9

About N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 42957538) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID42957538
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC NameN-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C20H32N4O4/c1-5-22(6-2)19(15(3)4)14-21-20(25)16-7-8-17(18(13-16)24(26)27)23-9-11-28-12-10-23/h7-8,13,15,19H,5-6,9-12,14H2,1-4H3,(H,21,25)
InChIKeyHQLAELQSTQDPQG-UHFFFAOYSA-N
XLogP2.53
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
N-[3-(diethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 110839509
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
N-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962122
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
N-(2-butan-2-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 4812370
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
N-[(6-methoxynaphthalen-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962073
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 42957538) is N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide is CCN(CC)C(CNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is HQLAELQSTQDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-5-22(6-2)19(15(3)4)14-21-20(25)16-7-8-17(18(13-16)24(26)27)23-9-11-28-12-10-23/h7-8,13,15,19H,5-6,9-12,14H2,1-4H3,(H,21,25).
What are the key properties of N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 392.50 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 42957538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).