[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate

C27H40N4O5 — CID 146374976

IUPAC[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
SMILESCCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
InChIInChI=1S/C27H40N4O5/c1-8-31(14-13-30(6)7)26(32)18-28-17-22-15-21(11-12-29-22)27(33)36-24-10-9-23(34-19(2)3)16-25(24)35-20(4)5/h9-12,15-16,19-20,28H,8,13-14,17-18H2,1-7H3
InChIKeyAPYABXFXNNTCQD-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.37
Rot. Bonds14

About [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate

[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (PubChem CID 146374976) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
PubChem CID146374976
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Name[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate
SMILESCCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
InChIInChI=1S/C27H40N4O5/c1-8-31(14-13-30(6)7)26(32)18-28-17-22-15-21(11-12-29-22)27(33)36-24-10-9-23(34-19(2)3)16-25(24)35-20(4)5/h9-12,15-16,19-20,28H,8,13-14,17-18H2,1-7H3
InChIKeyAPYABXFXNNTCQD-UHFFFAOYSA-N
XLogP3.37
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[1-(2,2-difluoroethoxy)ethenyl]-2-pyridinyl]methylamino]-N-[2-(dimethylamino)ethyl]-N-ethylacetamide
CID 126755698
2-[[[2-[2-[butyl(methyl)amino]ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylic acid
CID 177383169
N-(1H-benzimidazol-4-yl)-2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxamide
CID 146374973
[1-oxo-1-propan-2-yloxy-5-[(2,2,2-trifluoroacetyl)amino]pentan-3-yl] 2-[[2-[2-(dimethylamino)ethyl-ethylamino]prop-2-enylamino]methyl]pyridine-4-carboxylate
CID 144600137
N,N-diethyl-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]acetamide
CID 61374984
2-[[[1-[2-(dimethylamino)ethyl-ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]methyl]pyridine-4-carboxylic acid
CID 121346770
ethyl 2-[[[4-(dimethylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]pyridine-4-carboxylate
CID 90375071
N-[[2,4-di(propan-2-yloxy)phenyl]methyl]ethanamine
CID 54804735
ethyl N-[[4-(diethylcarbamoyl)-2-pyridinyl]methyl]carbamate
CID 112530525
2-[[[2-[[(E)-2-(dimethylamino)ethenyl]-ethylamino]-2-oxoethyl]amino]methyl]-N-methyl-N-methylsulfonylpyridine-4-carboxamide
CID 126755551
2-[[ethyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 122629206
4-N-[3-(dimethylamino)propyl]-2-N-(4-propan-2-yloxyphenyl)pyridine-2,4-dicarboxamide
CID 109083962

Frequently Asked Questions

What is the IUPAC name of [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The IUPAC name of [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate (CID 146374976) is [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate is CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1.
What is the InChIKey of [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
The InChIKey is APYABXFXNNTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-8-31(14-13-30(6)7)26(32)18-28-17-22-15-21(11-12-29-22)27(33)36-24-10-9-23(34-19(2)3)16-25(24)35-20(4)5/h9-12,15-16,19-20,28H,8,13-14,17-18H2,1-7H3.
What are the key properties of [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate?
[2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 3.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-di(propan-2-yloxy)phenyl] 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 146374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).