N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C28H36N4O4 — CID 42856358

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2coc(CN3CCN(Cc4ccc(C)cc4)CC3)n2)cc1OC
InChIInChI=1S/C28H36N4O4/c1-21-5-7-23(8-6-21)18-31-13-15-32(16-14-31)19-27-29-24(20-36-27)28(33)30(2)12-11-22-9-10-25(34-3)26(17-22)35-4/h5-10,17,20H,11-16,18-19H2,1-4H3
InChIKeyWAMBUGXRWYTLSD-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.63
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42856358) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42856358
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)c2coc(CN3CCN(Cc4ccc(C)cc4)CC3)n2)cc1OC
InChIInChI=1S/C28H36N4O4/c1-21-5-7-23(8-6-21)18-31-13-15-32(16-14-31)19-27-29-24(20-36-27)28(33)30(2)12-11-22-9-10-25(34-3)26(17-22)35-4/h5-10,17,20H,11-16,18-19H2,1-4H3
InChIKeyWAMBUGXRWYTLSD-UHFFFAOYSA-N
XLogP3.63
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-N-propyl-1,3-oxazole-4-carboxamide
CID 42856451
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107031
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
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N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3,4-dimethoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 3607741
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CID 42785523
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CID 658810
1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
CID 25461271
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-5-yl)benzamide
CID 72928420
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199092
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051831
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051837
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38143493

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 42856358) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is COc1ccc(CCN(C)C(=O)c2coc(CN3CCN(Cc4ccc(C)cc4)CC3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WAMBUGXRWYTLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-21-5-7-23(8-6-21)18-31-13-15-32(16-14-31)19-27-29-24(20-36-27)28(33)30(2)12-11-22-9-10-25(34-3)26(17-22)35-4/h5-10,17,20H,11-16,18-19H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42856358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).