N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide

C20H23N3O4 — CID 17127057

IUPACN-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-14(2)15-3-5-16(6-4-15)20(24)21-17-7-8-18(19(13-17)23(25)26)22-9-11-27-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeySANIFXAOJXTGQV-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.81
Rot. Bonds5

About N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide

N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide (PubChem CID 17127057) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
PubChem CID17127057
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O4/c1-14(2)15-3-5-16(6-4-15)20(24)21-17-7-8-18(19(13-17)23(25)26)22-9-11-27-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24)
InChIKeySANIFXAOJXTGQV-UHFFFAOYSA-N
XLogP3.81
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220112
4-[(2S)-butan-2-yl]oxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 40864770
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide (CID 17127057) is N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide?
The InChIKey is SANIFXAOJXTGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-14(2)15-3-5-16(6-4-15)20(24)21-17-7-8-18(19(13-17)23(25)26)22-9-11-27-12-10-22/h3-8,13-14H,9-12H2,1-2H3,(H,21,24).
What are the key properties of N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide?
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide has a molecular weight of 369.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 17127057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).