N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

C27H36N4O4 — CID 52785560

IUPACN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCOc1ccc(CN2CCC(CNC(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C27H36N4O4/c1-20-9-15-30(16-10-20)26-8-5-23(31(33)34)17-25(26)27(32)28-18-21-11-13-29(14-12-21)19-22-3-6-24(35-2)7-4-22/h3-8,17,20-21H,9-16,18-19H2,1-2H3,(H,28,32)
InChIKeyRKORTVRQTIHZRZ-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.48
Rot. Bonds8

About N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (PubChem CID 52785560) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
PubChem CID52785560
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
SMILESCOc1ccc(CN2CCC(CNC(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C27H36N4O4/c1-20-9-15-30(16-10-20)26-8-5-23(31(33)34)17-25(26)27(32)28-18-21-11-13-29(14-12-21)19-22-3-6-24(35-2)7-4-22/h3-8,17,20-21H,9-16,18-19H2,1-2H3,(H,28,32)
InChIKeyRKORTVRQTIHZRZ-UHFFFAOYSA-N
XLogP4.48
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.48
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-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)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 38333011
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55595517
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60600387
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide (CID 52785560) is N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is COc1ccc(CN2CCC(CNC(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)cc1.
What is the InChIKey of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
The InChIKey is RKORTVRQTIHZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-20-9-15-30(16-10-20)26-8-5-23(31(33)34)17-25(26)27(32)28-18-21-11-13-29(14-12-21)19-22-3-6-24(35-2)7-4-22/h3-8,17,20-21H,9-16,18-19H2,1-2H3,(H,28,32).
What are the key properties of N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide?
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide has a molecular weight of 480.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 52785560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).