N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide

C23H22ClN3O4 — CID 54858282

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22ClN3O4/c24-18-7-4-16(5-8-18)22-11-9-19(31-22)15-25-23(28)17-6-10-20(21(14-17)27(29)30)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15H2,(H,25,28)
InChIKeyOKYZYSQJPVMABN-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.43
Rot. Bonds6

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 54858282) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID54858282
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22ClN3O4/c24-18-7-4-16(5-8-18)22-11-9-19(31-22)15-25-23(28)17-6-10-20(21(14-17)27(29)30)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15H2,(H,25,28)
InChIKeyOKYZYSQJPVMABN-UHFFFAOYSA-N
XLogP5.43
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.43
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-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 28674232
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 17335216
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 54858282) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is OKYZYSQJPVMABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c24-18-7-4-16(5-8-18)22-11-9-19(31-22)15-25-23(28)17-6-10-20(21(14-17)27(29)30)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15H2,(H,25,28).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 439.90 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 54858282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).