N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C26H36N4O4 — CID 3205088

IUPACN'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C26H36N4O4/c1-5-7-18-34-21-13-11-20(12-14-21)30(19-24(32)29-26(3,4)6-2)25(33)16-15-23(31)28-22-10-8-9-17-27-22/h8-14,17H,5-7,15-16,18-19H2,1-4H3,(H,29,32)(H,27,28,31)
InChIKeyOYBBZLIJBRJYRB-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.32
Rot. Bonds13

About N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205088) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205088
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC NameN'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C26H36N4O4/c1-5-7-18-34-21-13-11-20(12-14-21)30(19-24(32)29-26(3,4)6-2)25(33)16-15-23(31)28-22-10-8-9-17-27-22/h8-14,17H,5-7,15-16,18-19H2,1-4H3,(H,29,32)(H,27,28,31)
InChIKeyOYBBZLIJBRJYRB-UHFFFAOYSA-N
XLogP4.32
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205088) is N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is OYBBZLIJBRJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-7-18-34-21-13-11-20(12-14-21)30(19-24(32)29-26(3,4)6-2)25(33)16-15-23(31)28-22-10-8-9-17-27-22/h8-14,17H,5-7,15-16,18-19H2,1-4H3,(H,29,32)(H,27,28,31).
What are the key properties of N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 468.60 g/mol, XLogP of 4.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butoxyphenyl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).