N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

C25H34N4O6 — CID 40901811

IUPACN'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccc([C@H](C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C25H34N4O6/c1-4-35-20-10-8-19(9-11-20)24(25(32)27-15-17-33-2)29(16-18-34-3)23(31)13-12-22(30)28-21-7-5-6-14-26-21/h5-11,14,24H,4,12-13,15-18H2,1-3H3,(H,27,32)(H,26,28,30)/t24-/m1/s1
InChIKeyALGHLJIGAFWWMG-XMMPIXPASA-N
MW486.57 g/mol
LogP2.18
Rot. Bonds15

About N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 40901811) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID40901811
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC NameN'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccc([C@H](C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C25H34N4O6/c1-4-35-20-10-8-19(9-11-20)24(25(32)27-15-17-33-2)29(16-18-34-3)23(31)13-12-22(30)28-21-7-5-6-14-26-21/h5-11,14,24H,4,12-13,15-18H2,1-3H3,(H,27,32)(H,26,28,30)/t24-/m1/s1
InChIKeyALGHLJIGAFWWMG-XMMPIXPASA-N
XLogP2.18
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 40901811) is N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is CCOc1ccc([C@H](C(=O)NCCOC)N(CCOC)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is ALGHLJIGAFWWMG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H34N4O6/c1-4-35-20-10-8-19(9-11-20)24(25(32)27-15-17-33-2)29(16-18-34-3)23(31)13-12-22(30)28-21-7-5-6-14-26-21/h5-11,14,24H,4,12-13,15-18H2,1-3H3,(H,27,32)(H,26,28,30)/t24-/m1/s1.
What are the key properties of N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 486.57 g/mol, XLogP of 2.18, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R)-1-(4-ethoxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).