N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C21H25N3O4 — CID 7891915

IUPACN-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-15-6-5-11-23(14-15)18-10-9-16(12-19(18)24(26)27)21(25)22-13-17-7-3-4-8-20(17)28-2/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyQLPSMCGDQKZAMD-HNNXBMFYSA-N
MW383.45 g/mol
LogP3.77
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide

N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7891915) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7891915
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCOc1ccccc1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O4/c1-15-6-5-11-23(14-15)18-10-9-16(12-19(18)24(26)27)21(25)22-13-17-7-3-4-8-20(17)28-2/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyQLPSMCGDQKZAMD-HNNXBMFYSA-N
XLogP3.77
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.77
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-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
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-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
N-(2-ethyl-6-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900264
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 18150905

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7891915) is N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is COc1ccccc1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is QLPSMCGDQKZAMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-6-5-11-23(14-15)18-10-9-16(12-19(18)24(26)27)21(25)22-13-17-7-3-4-8-20(17)28-2/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 383.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7891915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).