N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide

C33H41N3O3 — CID 126509782

IUPACN-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide
SMILESCC(C(=O)NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C33H41N3O3/c1-27(30-14-8-9-15-31(30)39-25-29-12-6-3-7-13-29)32(37)34-26-33(16-22-38-23-17-33)36-20-18-35(19-21-36)24-28-10-4-2-5-11-28/h2-15,27H,16-26H2,1H3,(H,34,37)
InChIKeyOULHSSBMJQNKNR-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.85
Rot. Bonds10

About N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide

N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide (PubChem CID 126509782) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide
PubChem CID126509782
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide
SMILESCC(C(=O)NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C33H41N3O3/c1-27(30-14-8-9-15-31(30)39-25-29-12-6-3-7-13-29)32(37)34-26-33(16-22-38-23-17-33)36-20-18-35(19-21-36)24-28-10-4-2-5-11-28/h2-15,27H,16-26H2,1H3,(H,34,37)
InChIKeyOULHSSBMJQNKNR-UHFFFAOYSA-N
XLogP4.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide
CID 139462052
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-3-chloro-2-methylpropanamide
CID 139462048
3,5-dimethyl-N-[(4-morpholin-4-yloxan-4-yl)methyl]-4-phenylmethoxybenzamide
CID 71616252
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 137371452
N-[[4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-2-pyridin-2-ylpropanamide
CID 126509838
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
1-(4-benzylpiperazin-1-yl)-N-(2-phenylmethoxyphenyl)cyclopropane-1-carboxamide
CID 137390918
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
N-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide
CID 126507028
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-methoxy-N-phenylacetamide
CID 137371296
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 135336988
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide (CID 126509782) is N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide is CC(C(=O)NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide?
The InChIKey is OULHSSBMJQNKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-27(30-14-8-9-15-31(30)39-25-29-12-6-3-7-13-29)32(37)34-26-33(16-22-38-23-17-33)36-20-18-35(19-21-36)24-28-10-4-2-5-11-28/h2-15,27H,16-26H2,1H3,(H,34,37).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide?
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide has a molecular weight of 527.71 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 126509782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).