N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

C22H26N4O5 — CID 46540871

IUPACN-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)cc1NC(C)=O
InChIInChI=1S/C22H26N4O5/c1-14-5-4-10-25(13-14)19-8-6-16(11-20(19)26(29)30)22(28)24-17-7-9-21(31-3)18(12-17)23-15(2)27/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyMYPHZFZAYSJGEK-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.05
Rot. Bonds6

About N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide

N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 46540871) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID46540871
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCOc1ccc(NC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)cc1NC(C)=O
InChIInChI=1S/C22H26N4O5/c1-14-5-4-10-25(13-14)19-8-6-16(11-20(19)26(29)30)22(28)24-17-7-9-21(31-3)18(12-17)23-15(2)27/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyMYPHZFZAYSJGEK-UHFFFAOYSA-N
XLogP4.05
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7922620
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962946
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-[3-(cyclopropylsulfamoyl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46677915

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide (CID 46540871) is N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is COc1ccc(NC(=O)c2ccc(N3CCCC(C)C3)c([N+](=O)[O-])c2)cc1NC(C)=O.
What is the InChIKey of N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is MYPHZFZAYSJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14-5-4-10-25(13-14)19-8-6-16(11-20(19)26(29)30)22(28)24-17-7-9-21(31-3)18(12-17)23-15(2)27/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 426.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 46540871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).