1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol

C31H40N2O3 — CID 20722980

IUPAC1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol
SMILESCOc1ccc(OC(CCN2CCC(c3cccc(NC(O)C(C)C)c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C31H40N2O3/c1-23(2)31(34)32-27-11-7-10-26(22-27)24-16-19-33(20-17-24)21-18-30(25-8-5-4-6-9-25)36-29-14-12-28(35-3)13-15-29/h4-15,22-24,30-32,34H,16-21H2,1-3H3
InChIKeyUQSDVBQDGOXCLM-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.47
Rot. Bonds11

About 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol

1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol (PubChem CID 20722980) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol
PubChem CID20722980
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol
SMILESCOc1ccc(OC(CCN2CCC(c3cccc(NC(O)C(C)C)c3)CC2)c2ccccc2)cc1
InChIInChI=1S/C31H40N2O3/c1-23(2)31(34)32-27-11-7-10-26(22-27)24-16-19-33(20-17-24)21-18-30(25-8-5-4-6-9-25)36-29-14-12-28(35-3)13-15-29/h4-15,22-24,30-32,34H,16-21H2,1-3H3
InChIKeyUQSDVBQDGOXCLM-UHFFFAOYSA-N
XLogP6.47
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[3-(4-bromophenoxy)-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049169
N-[3-[1-(3-phenoxy-3-phenylpropyl)piperidin-4-yl]phenyl]acetamide;toluene
CID 142106880
N-[3-[1-[3-(3-acetylphenoxy)-3-(4-methoxyphenyl)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049339
N-[3-[1-[(3S)-3-[3,4-bis(iodomethyl)phenoxy]-3-phenylpropyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 89382966
N-[3-[1-[6-(4-fluorophenoxy)-6-phenylhexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048856
N-[3-[1-[2-(4-fluorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049370
2-methyl-N-[3-[1-(3-phenyl-3-propan-2-yloxypropyl)piperidin-4-yl]phenyl]propanamide
CID 22049411
N-[3-[1-[4-(4-chlorophenoxy)-4-(4-chlorophenyl)butyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049344
N-[3-[1-[3-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048940
N-[3-[1-[2-(3-chlorophenoxy)-2-phenylethyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048834
1-[3-[1-[3-(7-methoxy-1H-indol-3-yl)propyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol
CID 142203854
N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22048947

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol?
The IUPAC name of 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol (CID 20722980) is 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol?
The canonical SMILES for 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol is COc1ccc(OC(CCN2CCC(c3cccc(NC(O)C(C)C)c3)CC2)c2ccccc2)cc1.
What is the InChIKey of 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol?
The InChIKey is UQSDVBQDGOXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-23(2)31(34)32-27-11-7-10-26(22-27)24-16-19-33(20-17-24)21-18-30(25-8-5-4-6-9-25)36-29-14-12-28(35-3)13-15-29/h4-15,22-24,30-32,34H,16-21H2,1-3H3.
What are the key properties of 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol?
1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol has a molecular weight of 488.67 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[3-(4-methoxyphenoxy)-3-phenylpropyl]piperidin-4-yl]anilino]-2-methylpropan-1-ol is sourced from PubChem (CID 20722980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).