N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide

C22H26N2O5 — CID 100680217

IUPACN-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C
InChIInChI=1S/C22H26N2O5/c1-3-12-29-20-9-6-18(15-16(20)2)23-21(25)22(10-13-28-14-11-22)17-4-7-19(8-5-17)24(26)27/h4-9,15H,3,10-14H2,1-2H3,(H,23,25)
InChIKeyOSPNOKPPTRMMNZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.38
Rot. Bonds7

About N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide

N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide (PubChem CID 100680217) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
PubChem CID100680217
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
SMILESCCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C
InChIInChI=1S/C22H26N2O5/c1-3-12-29-20-9-6-18(15-16(20)2)23-21(25)22(10-13-28-14-11-22)17-4-7-19(8-5-17)24(26)27/h4-9,15H,3,10-14H2,1-2H3,(H,23,25)
InChIKeyOSPNOKPPTRMMNZ-UHFFFAOYSA-N
XLogP4.38
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.38
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-(3-methyl-4-propoxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659685
N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680272
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
N-(3-methyl-4-propoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 100658553
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100680482
N-(5-methyl-6-propoxy-3-pyridinyl)-1-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 100770671
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
1-methyl-N-(3-methyl-4-propoxyphenyl)cyclopropane-1-carboxamide
CID 117059920
4-(4-chlorophenyl)-N-(3,5-dimethyl-4-propoxyphenyl)oxane-4-carboxamide
CID 100685928
N-(4-butoxy-3-methylphenyl)-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672545
N-(4-butoxy-3-methylphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100664950
N-(4-methoxy-3-methylphenyl)-4-phenyloxane-4-carboxamide
CID 94637576

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
The IUPAC name of N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide (CID 100680217) is N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide is CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C.
What is the InChIKey of N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
The InChIKey is OSPNOKPPTRMMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-12-29-20-9-6-18(15-16(20)2)23-21(25)22(10-13-28-14-11-22)17-4-7-19(8-5-17)24(26)27/h4-9,15H,3,10-14H2,1-2H3,(H,23,25).
What are the key properties of N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide?
N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-propoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100680217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).