2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide

C18H17Cl2N3O4 — CID 86884108

IUPAC2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H17Cl2N3O4/c1-21-18(24)13-9-12(23(25)26)3-5-16(13)22-6-7-27-17(10-22)11-2-4-14(19)15(20)8-11/h2-5,8-9,17H,6-7,10H2,1H3,(H,21,24)
InChIKeyLGOVENOAKVUKOR-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide

2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide (PubChem CID 86884108) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide
PubChem CID86884108
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C18H17Cl2N3O4/c1-21-18(24)13-9-12(23(25)26)3-5-16(13)22-6-7-27-17(10-22)11-2-4-14(19)15(20)8-11/h2-5,8-9,17H,6-7,10H2,1H3,(H,21,24)
InChIKeyLGOVENOAKVUKOR-UHFFFAOYSA-N
XLogP3.84
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.84
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-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133432590
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
N-methyl-5-nitro-2-(3-pyrazol-1-ylpiperidin-1-yl)benzamide
CID 133275709
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
1-[2-(methylcarbamoyl)-4-nitrophenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133305531
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
[2-(4-fluorophenyl)morpholin-4-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 55585139
2-chloro-5-nitro-N-[4-(2-phenylmorpholin-4-yl)butyl]benzamide
CID 16892605

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide (CID 86884108) is 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOC(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is LGOVENOAKVUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-21-18(24)13-9-12(23(25)26)3-5-16(13)22-6-7-27-17(10-22)11-2-4-14(19)15(20)8-11/h2-5,8-9,17H,6-7,10H2,1H3,(H,21,24).
What are the key properties of 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide?
2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 410.26 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 86884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).