N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

C23H23N3O6 — CID 28674491

IUPACN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H23N3O6/c1-15-2-3-16(22-7-5-18(14-27)32-22)12-20(15)24-23(28)19-13-17(26(29)30)4-6-21(19)25-8-10-31-11-9-25/h2-7,12-13,27H,8-11,14H2,1H3,(H,24,28)
InChIKeyORVQIOCKNXZWOG-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.74
Rot. Bonds6

About N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 28674491) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID28674491
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC NameN-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C23H23N3O6/c1-15-2-3-16(22-7-5-18(14-27)32-22)12-20(15)24-23(28)19-13-17(26(29)30)4-6-21(19)25-8-10-31-11-9-25/h2-7,12-13,27H,8-11,14H2,1H3,(H,24,28)
InChIKeyORVQIOCKNXZWOG-UHFFFAOYSA-N
XLogP3.74
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-chloro-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-4-nitrobenzamide
CID 28671572
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095335
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 28674601
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-nitrobenzamide
CID 28671110
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
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-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55335619
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
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 28674491) is N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is ORVQIOCKNXZWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-15-2-3-16(22-7-5-18(14-27)32-22)12-20(15)24-23(28)19-13-17(26(29)30)4-6-21(19)25-8-10-31-11-9-25/h2-7,12-13,27H,8-11,14H2,1H3,(H,24,28).
What are the key properties of N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 437.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 28674491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).