N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide

C24H25N3O5 — CID 19416008

IUPACN-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccc(CN4CCCCC4)o3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H25N3O5/c1-17-6-5-7-20(12-17)31-22-14-18(13-19(15-22)27(29)30)25-24(28)23-9-8-21(32-23)16-26-10-3-2-4-11-26/h5-9,12-15H,2-4,10-11,16H2,1H3,(H,25,28)
InChIKeyWTDGIPIGTHIMQJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.53
Rot. Bonds7

About N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide

N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 19416008) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
PubChem CID19416008
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC NameN-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
SMILESCc1cccc(Oc2cc(NC(=O)c3ccc(CN4CCCCC4)o3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H25N3O5/c1-17-6-5-7-20(12-17)31-22-14-18(13-19(15-22)27(29)30)25-24(28)23-9-8-21(32-23)16-26-10-3-2-4-11-26/h5-9,12-15H,2-4,10-11,16H2,1H3,(H,25,28)
InChIKeyWTDGIPIGTHIMQJ-UHFFFAOYSA-N
XLogP5.53
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446875
5-[(4-ethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19446659
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458930
5-[(2-chloro-6-methylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19459315
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
CID 19454532
5-(1,3-benzodioxol-5-yloxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19464007
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19461888
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 4765802
5-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19458705
N-(2-methyl-4-nitrophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19415957
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446657
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463115

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide (CID 19416008) is N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide is Cc1cccc(Oc2cc(NC(=O)c3ccc(CN4CCCCC4)o3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is WTDGIPIGTHIMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-17-6-5-7-20(12-17)31-22-14-18(13-19(15-22)27(29)30)25-24(28)23-9-8-21(32-23)16-26-10-3-2-4-11-26/h5-9,12-15H,2-4,10-11,16H2,1H3,(H,25,28).
What are the key properties of N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)-5-nitrophenyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 19416008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).