2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen

C26H42N4O3 — CID 156892771

IUPAC2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen
SMILESCOCCNC(=O)C(c1cccnc1)N(COCC1CCCN1)c1ccc(C(C)(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C26H38N4O3.2H2/c1-26(2,3)21-9-11-23(12-10-21)30(19-33-18-22-8-6-14-28-22)24(20-7-5-13-27-17-20)25(31)29-15-16-32-4;;/h5,7,9-13,17,22,24,28H,6,8,14-16,18-19H2,1-4H3,(H,29,31);2*1H
InChIKeyVJFYUIHQESBUSP-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.91
Rot. Bonds11

About 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen

2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen (PubChem CID 156892771) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen.

Molecular Properties

Compound Name2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen
PubChem CID156892771
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen
SMILESCOCCNC(=O)C(c1cccnc1)N(COCC1CCCN1)c1ccc(C(C)(C)C)cc1.[H][H].[H][H]
InChIInChI=1S/C26H38N4O3.2H2/c1-26(2,3)21-9-11-23(12-10-21)30(19-33-18-22-8-6-14-28-22)24(20-7-5-13-27-17-20)25(31)29-15-16-32-4;;/h5,7,9-13,17,22,24,28H,6,8,14-16,18-19H2,1-4H3,(H,29,31);2*1H
InChIKeyVJFYUIHQESBUSP-UHFFFAOYSA-N
XLogP3.91
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-N-[2-(3-methoxypropylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894262
(2R)-N-(4-tert-butylphenyl)-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040279
N-(4-tert-butylphenyl)-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-3-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894331
2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 168791167
N-(4-tert-butylphenyl)-N-[2-(oxetan-3-ylmethylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894143
(2R)-N-(4-tert-butylphenyl)-N-[2-[(2-morpholin-4-yl-2-oxoethyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040656
N-(4-tert-butylphenyl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 156907379
2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156893181
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide;N-(4-tert-butylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 157344591
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide
CID 156893109
(2R)-N-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]-N-[(2S)-2-methylcyclobutyl]pyrrolidine-2-carboxamide
CID 166799248
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 166040188

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen?
The IUPAC name of 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen (CID 156892771) is 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen.
What is the SMILES notation for 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen?
The canonical SMILES for 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen is COCCNC(=O)C(c1cccnc1)N(COCC1CCCN1)c1ccc(C(C)(C)C)cc1.[H][H].[H][H].
What is the InChIKey of 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen?
The InChIKey is VJFYUIHQESBUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3.2H2/c1-26(2,3)21-9-11-23(12-10-21)30(19-33-18-22-8-6-14-28-22)24(20-7-5-13-27-17-20)25(31)29-15-16-32-4;;/h5,7,9-13,17,22,24,28H,6,8,14-16,18-19H2,1-4H3,(H,29,31);2*1H.
What are the key properties of 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen?
2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen has a molecular weight of 458.65 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-N-(pyrrolidin-2-ylmethoxymethyl)anilino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide;molecular hydrogen is sourced from PubChem (CID 156892771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).