N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

C27H36N4O4 — CID 3205022

IUPACN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H36N4O4/c1-19-10-12-20(13-11-19)25(26(34)30-27(2,3)4)31(18-21-8-7-17-35-21)24(33)15-14-23(32)29-22-9-5-6-16-28-22/h5-6,9-13,16,21,25H,7-8,14-15,17-18H2,1-4H3,(H,30,34)(H,28,29,32)
InChIKeyPZCDGTPBWISKKW-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.77
Rot. Bonds9

About N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205022) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205022
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C27H36N4O4/c1-19-10-12-20(13-11-19)25(26(34)30-27(2,3)4)31(18-21-8-7-17-35-21)24(33)15-14-23(32)29-22-9-5-6-16-28-22/h5-6,9-13,16,21,25H,7-8,14-15,17-18H2,1-4H3,(H,30,34)(H,28,29,32)
InChIKeyPZCDGTPBWISKKW-UHFFFAOYSA-N
XLogP3.77
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pentanedioic acid cyclohexylcarbamoylmethyl-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 645755
N-(4-Fluoro-benzyl)-N'-(4-methyl-pyridin-2-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 647436
N-(Benzylcarbamoyl-methyl)-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 650893
N-Pyridin-2-yl-N'-(tetrahydro-furan-2-ylmethyl)-N'-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 651646
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(2-methoxy-ethyl)-amide pyridin-2-ylamide
CID 653797
N-[(3-Methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 655765
N-[(4-Fluoro-phenyl)-(2-methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 656162
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 3197281
N-(Benzylcarbamoyl-methyl)-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3204821
N'-(4-methylphenyl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204885
N-Cyclopentyl-N-[(4-fluoro-phenyl)-isopropylcarbamoyl-methyl]-N'-pyridin-2-yl-succinamide
CID 3204932
N-[(4-Chloro-phenyl)-isopropylcarbamoyl-methyl]-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 3204940

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 3205022) is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is PZCDGTPBWISKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-19-10-12-20(13-11-19)25(26(34)30-27(2,3)4)31(18-21-8-7-17-35-21)24(33)15-14-23(32)29-22-9-5-6-16-28-22/h5-6,9-13,16,21,25H,7-8,14-15,17-18H2,1-4H3,(H,30,34)(H,28,29,32).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 480.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).