2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide

C22H28N4O4 — CID 55780521

IUPAC2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccnc2OC(C)C)CC1
InChIInChI=1S/C22H28N4O4/c1-15(2)30-22-17(5-4-10-23-22)14-24-21(27)19-13-18(26(28)29)6-7-20(19)25-11-8-16(3)9-12-25/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,24,27)
InChIKeySXAVTXQFMQBFHN-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.94
Rot. Bonds7

About 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide

2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide (PubChem CID 55780521) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
PubChem CID55780521
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccnc2OC(C)C)CC1
InChIInChI=1S/C22H28N4O4/c1-15(2)30-22-17(5-4-10-23-22)14-24-21(27)19-13-18(26(28)29)6-7-20(19)25-11-8-16(3)9-12-25/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,24,27)
InChIKeySXAVTXQFMQBFHN-UHFFFAOYSA-N
XLogP3.94
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
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-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
CID 55612380
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 24504883
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
N-[[2-(ethoxymethyl)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55600348
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide (CID 55780521) is 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2cccnc2OC(C)C)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide?
The InChIKey is SXAVTXQFMQBFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(2)30-22-17(5-4-10-23-22)14-24-21(27)19-13-18(26(28)29)6-7-20(19)25-11-8-16(3)9-12-25/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,24,27).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide?
2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 55780521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).