N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C24H24ClN3O5 — CID 28674406

IUPACN-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)CC1
InChIInChI=1S/C24H24ClN3O5/c1-15-8-10-27(11-9-15)22-6-3-17(28(31)32)13-20(22)24(30)26-16-2-5-21(25)19(12-16)23-7-4-18(14-29)33-23/h2-7,12-13,15,29H,8-11,14H2,1H3,(H,26,30)
InChIKeyFBVBWSSDSQZNAM-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.49
Rot. Bonds6

About N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 28674406) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID28674406
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC NameN-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)CC1
InChIInChI=1S/C24H24ClN3O5/c1-15-8-10-27(11-9-15)22-6-3-17(28(31)32)13-20(22)24(30)26-16-2-5-21(25)19(12-16)23-7-4-18(14-29)33-23/h2-7,12-13,15,29H,8-11,14H2,1H3,(H,26,30)
InChIKeyFBVBWSSDSQZNAM-UHFFFAOYSA-N
XLogP5.49
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 28674601
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitrobenzamide
CID 28671192
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 38333011
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 28671455
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[3-(dimethylcarbamoyl)phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55529341
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 28674491

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 28674406) is N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)CC1.
What is the InChIKey of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is FBVBWSSDSQZNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-15-8-10-27(11-9-15)22-6-3-17(28(31)32)13-20(22)24(30)26-16-2-5-21(25)19(12-16)23-7-4-18(14-29)33-23/h2-7,12-13,15,29H,8-11,14H2,1H3,(H,26,30).
What are the key properties of N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 469.93 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 28674406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).