N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

C18H18ClN3O4 — CID 2903047

IUPACN-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C18H18ClN3O4/c1-12-2-4-14(11-15(12)19)20-18(23)13-3-5-16(17(10-13)22(24)25)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
InChIKeyMOFRDHOHAWYQOP-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.65
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide

N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2903047) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2903047
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC NameN-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C18H18ClN3O4/c1-12-2-4-14(11-15(12)19)20-18(23)13-3-5-16(17(10-13)22(24)25)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
InChIKeyMOFRDHOHAWYQOP-UHFFFAOYSA-N
XLogP3.65
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(4-morpholin-4-yl-3-nitrophenyl)-4-propan-2-ylbenzamide
CID 17127057
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
3,5-dichloro-4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127080
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide (CID 2903047) is N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is MOFRDHOHAWYQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-12-2-4-14(11-15(12)19)20-18(23)13-3-5-16(17(10-13)22(24)25)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide?
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 375.81 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2903047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).