[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate

C27H39N3O4 — CID 149228630

IUPAC[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate
SMILESCCOC(=O)N(C)c1ccc(COC(=O)c2ccnc(CCCCCCN(CC)CC)c2)cc1
InChIInChI=1S/C27H39N3O4/c1-5-30(6-2)19-11-9-8-10-12-24-20-23(17-18-28-24)26(31)34-21-22-13-15-25(16-14-22)29(4)27(32)33-7-3/h13-18,20H,5-12,19,21H2,1-4H3
InChIKeyXJWCOLHAOORBBR-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.48
Rot. Bonds14

About [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate

[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate (PubChem CID 149228630) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate
PubChem CID149228630
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate
SMILESCCOC(=O)N(C)c1ccc(COC(=O)c2ccnc(CCCCCCN(CC)CC)c2)cc1
InChIInChI=1S/C27H39N3O4/c1-5-30(6-2)19-11-9-8-10-12-24-20-23(17-18-28-24)26(31)34-21-22-13-15-25(16-14-22)29(4)27(32)33-7-3/h13-18,20H,5-12,19,21H2,1-4H3
InChIKeyXJWCOLHAOORBBR-UHFFFAOYSA-N
XLogP5.48
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate
CID 126755576
ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
CID 90375180
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375052
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
2-tetradecylpyridine-4-carbonyl chloride
CID 154124340
ethyl N-(4-bromophenyl)-N-methylcarbamate
CID 131862849
bis[[decyl(ethyl)amino]methyl] benzene-1,3-dicarboxylate
CID 139952673
octyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325028
ethyl N-methyl-N-(1-methylbenzimidazol-5-yl)carbamate
CID 110869320
4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
CID 15788451
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170

Frequently Asked Questions

What is the IUPAC name of [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate?
The IUPAC name of [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate (CID 149228630) is [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate.
What is the SMILES notation for [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate?
The canonical SMILES for [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate is CCOC(=O)N(C)c1ccc(COC(=O)c2ccnc(CCCCCCN(CC)CC)c2)cc1.
What is the InChIKey of [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate?
The InChIKey is XJWCOLHAOORBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-5-30(6-2)19-11-9-8-10-12-24-20-23(17-18-28-24)26(31)34-21-22-13-15-25(16-14-22)29(4)27(32)33-7-3/h13-18,20H,5-12,19,21H2,1-4H3.
What are the key properties of [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate?
[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 5.48, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate is sourced from PubChem (CID 149228630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).