N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

C19H17N3O4 — CID 31036555

IUPACN-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C19H17N3O4/c1-2-14-4-3-5-15(12-14)20-19(23)17-13-16(22(24)25)6-7-18(17)21-8-10-26-11-9-21/h1,3-7,12-13H,8-11H2,(H,20,23)
InChIKeyKLPFYOCHRXCTLI-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.66
Rot. Bonds4

About N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide

N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 31036555) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID31036555
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
SMILESC#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C19H17N3O4/c1-2-14-4-3-5-15(12-14)20-19(23)17-13-16(22(24)25)6-7-18(17)21-8-10-26-11-9-21/h1,3-7,12-13H,8-11H2,(H,20,23)
InChIKeyKLPFYOCHRXCTLI-UHFFFAOYSA-N
XLogP2.66
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.66
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide (CID 31036555) is N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is C#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is KLPFYOCHRXCTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-14-4-3-5-15(12-14)20-19(23)17-13-16(22(24)25)6-7-18(17)21-8-10-26-11-9-21/h1,3-7,12-13H,8-11H2,(H,20,23).
What are the key properties of N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide?
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 351.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 31036555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).