N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide

C21H32ClN3O2 — CID 139462052

IUPACN-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide
SMILESCC(CCl)C(=O)NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C21H32ClN3O2/c1-18(15-22)20(26)23-17-21(7-13-27-14-8-21)25-11-9-24(10-12-25)16-19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3,(H,23,26)
InChIKeyQYVMIWGGCGYJFI-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.34
Rot. Bonds7

About N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide

N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide (PubChem CID 139462052) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide
PubChem CID139462052
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide
SMILESCC(CCl)C(=O)NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1
InChIInChI=1S/C21H32ClN3O2/c1-18(15-22)20(26)23-17-21(7-13-27-14-8-21)25-11-9-24(10-12-25)16-19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3,(H,23,26)
InChIKeyQYVMIWGGCGYJFI-UHFFFAOYSA-N
XLogP2.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-3-chloro-2-methylpropanamide
CID 139462048
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-(2-phenylmethoxyphenyl)propanamide
CID 126509782
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 137371452
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-methoxy-N-phenylacetamide
CID 137371296
N-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]oxan-4-yl]methyl]propanamide
CID 126507028
N-[[4-[4-(2-hydroxy-1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-2-pyridin-2-ylpropanamide
CID 126509838
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 126539387
2-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pentanamide
CID 78789816
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119872748
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide (CID 139462052) is N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide is CC(CCl)C(=O)NCC1(N2CCN(Cc3ccccc3)CC2)CCOCC1.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide?
The InChIKey is QYVMIWGGCGYJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-18(15-22)20(26)23-17-21(7-13-27-14-8-21)25-11-9-24(10-12-25)16-19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3,(H,23,26).
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide?
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide has a molecular weight of 393.96 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-3-chloro-2-methylpropanamide is sourced from PubChem (CID 139462052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).