2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide

C22H30Cl2N4O3 — CID 42834398

IUPAC2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H30Cl2N4O3/c1-3-16(2)28(13-17-4-5-18(23)12-19(17)24)14-21-26-20(15-31-21)22(29)25-6-7-27-8-10-30-11-9-27/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H,25,29)
InChIKeyBCUOURAFVIEKLC-UHFFFAOYSA-N
MW469.41 g/mol
LogP3.84
Rot. Bonds10

About 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide

2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42834398) has the molecular formula C22H30Cl2N4O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
PubChem CID42834398
Molecular FormulaC22H30Cl2N4O3
Molecular Weight469.41 g/mol
Exact Mass468.17
IUPAC Name2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H30Cl2N4O3/c1-3-16(2)28(13-17-4-5-18(23)12-19(17)24)14-21-26-20(15-31-21)22(29)25-6-7-27-8-10-30-11-9-27/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H,25,29)
InChIKeyBCUOURAFVIEKLC-UHFFFAOYSA-N
XLogP3.84
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93157032
2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42834405
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42831991
2-[[benzyl-[(3-chlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833079
N-(2-morpholin-4-ylethyl)-2-[[1-phenylethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42833709
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46002526
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158077
N-[(2S)-butan-2-yl]-2-[[(2,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157044
2-[[(2,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158045
2-[[(2,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157040
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001264
2-[[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 46000278

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (CID 42834398) is 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is CCC(C)N(Cc1nc(C(=O)NCCN2CCOCC2)co1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BCUOURAFVIEKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N4O3/c1-3-16(2)28(13-17-4-5-18(23)12-19(17)24)14-21-26-20(15-31-21)22(29)25-6-7-27-8-10-30-11-9-27/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42834398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).