2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide

C24H31N5O4 — CID 42751524

IUPAC2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCC(C)CC1
InChIInChI=1S/C24H31N5O4/c1-16(2)15-25-23(30)21-14-19(6-9-22(21)28-12-10-17(3)11-13-28)27-24(31)26-18-4-7-20(8-5-18)29(32)33/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,25,30)(H2,26,27,31)
InChIKeyZPGKLBIEDPJZPP-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.86
Rot. Bonds7

About 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide

2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide (PubChem CID 42751524) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide
PubChem CID42751524
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCC(C)CC1
InChIInChI=1S/C24H31N5O4/c1-16(2)15-25-23(30)21-14-19(6-9-22(21)28-12-10-17(3)11-13-28)27-24(31)26-18-4-7-20(8-5-18)29(32)33/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,25,30)(H2,26,27,31)
InChIKeyZPGKLBIEDPJZPP-UHFFFAOYSA-N
XLogP4.86
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(cyclobutanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063157
5-[(2,6-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4267155
2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-(propanoylamino)benzamide
CID 42751073
5-[(2,4-difluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1064068
5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063125
5-[(2-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 1063129
5-(4-chlorobutanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4297943
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
5-[(4-butylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4207320
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6255695
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide (CID 42751524) is 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide is CC(C)CNC(=O)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCC(C)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide?
The InChIKey is ZPGKLBIEDPJZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-16(2)15-25-23(30)21-14-19(6-9-22(21)28-12-10-17(3)11-13-28)27-24(31)26-18-4-7-20(8-5-18)29(32)33/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,25,30)(H2,26,27,31).
What are the key properties of 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide?
2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide has a molecular weight of 453.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)-5-[(4-nitrophenyl)carbamoylamino]benzamide is sourced from PubChem (CID 42751524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).