2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

C27H33N3O5 — CID 42833696

IUPAC2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1cccc(CN(Cc2nc(C(=O)NCC3CCCO3)co2)C(C)c2ccccc2)c1OC
InChIInChI=1S/C27H33N3O5/c1-19(20-9-5-4-6-10-20)30(16-21-11-7-13-24(32-2)26(21)33-3)17-25-29-23(18-35-25)27(31)28-15-22-12-8-14-34-22/h4-7,9-11,13,18-19,22H,8,12,14-17H2,1-3H3,(H,28,31)
InChIKeyNDFCDMFUQYCBIV-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.36
Rot. Bonds11

About 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42833696) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42833696
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCOc1cccc(CN(Cc2nc(C(=O)NCC3CCCO3)co2)C(C)c2ccccc2)c1OC
InChIInChI=1S/C27H33N3O5/c1-19(20-9-5-4-6-10-20)30(16-21-11-7-13-24(32-2)26(21)33-3)17-25-29-23(18-35-25)27(31)28-15-22-12-8-14-34-22/h4-7,9-11,13,18-19,22H,8,12,14-17H2,1-3H3,(H,28,31)
InChIKeyNDFCDMFUQYCBIV-UHFFFAOYSA-N
XLogP4.36
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(2-methylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001176
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carboxylic acid
CID 46146150
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 129424157
2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 129423495
2-[[(3,4-dichlorophenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002523
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 42833690
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 98627942
2-[[(3-methoxyphenyl)methyl-propan-2-ylamino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835092
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42833697
2-[[(2-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 93158077
N-ethyl-2-[[(2-methylphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157163
2-[[(2,4-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93156989

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42833696) is 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is COc1cccc(CN(Cc2nc(C(=O)NCC3CCCO3)co2)C(C)c2ccccc2)c1OC.
What is the InChIKey of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is NDFCDMFUQYCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-19(20-9-5-4-6-10-20)30(16-21-11-7-13-24(32-2)26(21)33-3)17-25-29-23(18-35-25)27(31)28-15-22-12-8-14-34-22/h4-7,9-11,13,18-19,22H,8,12,14-17H2,1-3H3,(H,28,31).
What are the key properties of 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42833696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).