2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C26H35N3O4 — CID 55832698

IUPAC2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN(Cc3ccccc3OC)CC3CCCO3)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-31-23-11-9-22(10-12-23)28-13-15-29(16-14-28)26(30)20-27(19-24-7-5-17-33-24)18-21-6-3-4-8-25(21)32-2/h3-4,6,8-12,24H,5,7,13-20H2,1-2H3
InChIKeyDITXESMWOUAVOO-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.03
Rot. Bonds9

About 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 55832698) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID55832698
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CN(Cc3ccccc3OC)CC3CCCO3)CC2)cc1
InChIInChI=1S/C26H35N3O4/c1-31-23-11-9-22(10-12-23)28-13-15-29(16-14-28)26(30)20-27(19-24-7-5-17-33-24)18-21-6-3-4-8-25(21)32-2/h3-4,6,8-12,24H,5,7,13-20H2,1-2H3
InChIKeyDITXESMWOUAVOO-UHFFFAOYSA-N
XLogP3.03
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]ethanone
CID 60500781
2-[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 94402680
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 60565287
N-(4-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 78899690
N-[(2-fluorophenyl)methyl]-2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 60501069
3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 55968507
N-[4-[[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]acetamide
CID 51497374
N-[(2-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 55968895
N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 87018083
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
4-ethoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55968249

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 55832698) is 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3OC)CC3CCCO3)CC2)cc1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is DITXESMWOUAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-31-23-11-9-22(10-12-23)28-13-15-29(16-14-28)26(30)20-27(19-24-7-5-17-33-24)18-21-6-3-4-8-25(21)32-2/h3-4,6,8-12,24H,5,7,13-20H2,1-2H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 453.58 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55832698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).