N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide

C21H25N3O5 — CID 7922620

IUPACN-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C21H25N3O5/c1-14-5-4-8-23(13-14)19-7-6-15(9-20(19)24(26)27)21(25)22-16-10-17(28-2)12-18(11-16)29-3/h6-7,9-12,14H,4-5,8,13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyNRBZFBOYCCQOBH-CQSZACIVSA-N
MW399.45 g/mol
LogP4.10
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide

N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide (PubChem CID 7922620) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
PubChem CID7922620
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C21H25N3O5/c1-14-5-4-8-23(13-14)19-7-6-15(9-20(19)24(26)27)21(25)22-16-10-17(28-2)12-18(11-16)29-3/h6-7,9-12,14H,4-5,8,13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyNRBZFBOYCCQOBH-CQSZACIVSA-N
XLogP4.10
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.10
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

4-(3-methylpiperidin-1-yl)-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 18273584
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
N-(3-acetamido-4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46540871
N-(3-chloro-4-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7900467
N-(5-tert-butyl-2-methoxyphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892080
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
N-(2-methylphenyl)-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7892873
N-(3-hydroxy-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 46652921
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24625712
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
N-[2-(difluoromethoxy)phenyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551685
N-[2,6-di(propan-2-yl)phenyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18276209

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide (CID 7922620) is N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide is COc1cc(NC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
The InChIKey is NRBZFBOYCCQOBH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14-5-4-8-23(13-14)19-7-6-15(9-20(19)24(26)27)21(25)22-16-10-17(28-2)12-18(11-16)29-3/h6-7,9-12,14H,4-5,8,13H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide?
N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide has a molecular weight of 399.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 7922620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).