4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide

C37H52N6O6 — CID 163783190

IUPAC4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide
SMILESCCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([NH+](C)[O-])cc1
InChIInChI=1S/C37H52N6O6/c1-5-29-32(34(44)39-6-2)31(26-13-15-28(16-14-26)42(3)47)33(30(41-29)25-49-24-19-38)35(45)40-20-10-21-43-22-17-37(18-23-43,36(46)48-4)27-11-8-7-9-12-27/h7-9,11-16,31,41-42H,5-6,10,17-25,38H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyMQIUGLZIXISNBN-UHFFFAOYSA-N
MW676.86 g/mol
LogP1.76
Rot. Bonds16

About 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide

4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide (PubChem CID 163783190) has the molecular formula C37H52N6O6 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide.

Molecular Properties

Compound Name4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide
PubChem CID163783190
Molecular FormulaC37H52N6O6
Molecular Weight676.86 g/mol
Exact Mass676.39
IUPAC Name4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide
SMILESCCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([NH+](C)[O-])cc1
InChIInChI=1S/C37H52N6O6/c1-5-29-32(34(44)39-6-2)31(26-13-15-28(16-14-26)42(3)47)33(30(41-29)25-49-24-19-38)35(45)40-20-10-21-43-22-17-37(18-23-43,36(46)48-4)27-11-8-7-9-12-27/h7-9,11-16,31,41-42H,5-6,10,17-25,38H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyMQIUGLZIXISNBN-UHFFFAOYSA-N
XLogP1.76
TPSA162.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.86
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
CID 159347263
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
CID 160647575
2,6-diethyl-5-N-[3-(4-methanimidoyl-4-phenylpiperidin-1-yl)propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 20642222
2-ethyl-6-methyl-3-N-[3-[4-(4-methylphenyl)-4-phenylpiperidin-1-yl]propyl]-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 20642224
ethyl 1-[3-[[2,6-diethyl-3-(ethylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90768764
2-methoxyethyl 1-[3-[[3-carbamoyl-2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 54181835
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 10841190
5-N-[3-[4-(dimethylcarbamoyl)-4-phenylpiperidin-1-yl]propyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 10698608
methyl 5-[3-(4,4-diphenylpiperidin-1-yl)propylcarbamoyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate;hydrochloride
CID 56972175
ethyl 1-[3-[[2,6-diethyl-3-(methylcarbamoyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-5-carbonyl]amino]propyl]-4-phenylpiperidine-4-carboxylate
CID 90775301
methyl 4-(4-chlorophenyl)-2-methoxy-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-6-methyl-4H-pyrimidine-5-carboxylate
CID 11801686
5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
CID 91931164

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide?
The IUPAC name of 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide (CID 163783190) is 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide.
What is the SMILES notation for 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide?
The canonical SMILES for 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide is CCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([NH+](C)[O-])cc1.
What is the InChIKey of 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide?
The InChIKey is MQIUGLZIXISNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O6/c1-5-29-32(34(44)39-6-2)31(26-13-15-28(16-14-26)42(3)47)33(30(41-29)25-49-24-19-38)35(45)40-20-10-21-43-22-17-37(18-23-43,36(46)48-4)27-11-8-7-9-12-27/h7-9,11-16,31,41-42H,5-6,10,17-25,38H2,1-4H3,(H,39,44)(H,40,45).
What are the key properties of 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide?
4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide has a molecular weight of 676.86 g/mol, XLogP of 1.76, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxymethyl)-6-ethyl-5-(ethylcarbamoyl)-3-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propylcarbamoyl]-1,4-dihydropyridin-4-yl]-N-methylbenzeneamine oxide is sourced from PubChem (CID 163783190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).