N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

C22H27ClN4O5 — CID 45076441

IUPACN-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)NCc2ccccc2Cl)no1
InChIInChI=1S/C22H27ClN4O5/c1-15-11-19(26-32-15)27(14-21(29)25-13-17-6-4-10-31-17)22(30)9-8-20(28)24-12-16-5-2-3-7-18(16)23/h2-3,5,7,11,17H,4,6,8-10,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyXOHYHCVUMCIMMI-UHFFFAOYSA-N
MW462.93 g/mol
LogP2.36
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide

N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (PubChem CID 45076441) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
PubChem CID45076441
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
SMILESCc1cc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)NCc2ccccc2Cl)no1
InChIInChI=1S/C22H27ClN4O5/c1-15-11-19(26-32-15)27(14-21(29)25-13-17-6-4-10-31-17)22(30)9-8-20(28)24-12-16-5-2-3-7-18(16)23/h2-3,5,7,11,17H,4,6,8-10,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyXOHYHCVUMCIMMI-UHFFFAOYSA-N
XLogP2.36
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 93488921
2-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]-N-[(2-chlorophenyl)methyl]acetamide
CID 113181772
N'-(3,4-dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide
CID 3210829
N-(5-methyl-1,2-oxazol-3-yl)-N'-[[(2R)-oxolan-2-yl]methyl]-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7397522
methyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]-4-oxobutanoyl]-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzoate
CID 3210834
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124748989
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-(oxolan-2-ylmethyl)butanediamide
CID 45076418
2-(N-acetyl-2-ethylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113169027
4-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836415
N-[[(2R)-oxolan-2-yl]methyl]-N',N'-diphenylbutanediamide
CID 7324082
N'-(3-methylbutyl)-N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]butanediamide
CID 7219521
2-(N-acetyl-2-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113167272

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide (CID 45076441) is N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is Cc1cc(N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)NCc2ccccc2Cl)no1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
The InChIKey is XOHYHCVUMCIMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c1-15-11-19(26-32-15)27(14-21(29)25-13-17-6-4-10-31-17)22(30)9-8-20(28)24-12-16-5-2-3-7-18(16)23/h2-3,5,7,11,17H,4,6,8-10,12-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide?
N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide has a molecular weight of 462.93 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]butanediamide is sourced from PubChem (CID 45076441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).