1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol

C28H34N2O3 — CID 22599941

IUPAC1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol
SMILESCOc1ccc(NCC(O)CN2CCC(c3ccc(Oc4ccccc4)cc3)CC2)c(C)c1
InChIInChI=1S/C28H34N2O3/c1-21-18-27(32-2)12-13-28(21)29-19-24(31)20-30-16-14-23(15-17-30)22-8-10-26(11-9-22)33-25-6-4-3-5-7-25/h3-13,18,23-24,29,31H,14-17,19-20H2,1-2H3
InChIKeyURNRIFHMUSRUIG-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.45
Rot. Bonds9

About 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol

1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol (PubChem CID 22599941) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol
PubChem CID22599941
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol
SMILESCOc1ccc(NCC(O)CN2CCC(c3ccc(Oc4ccccc4)cc3)CC2)c(C)c1
InChIInChI=1S/C28H34N2O3/c1-21-18-27(32-2)12-13-28(21)29-19-24(31)20-30-16-14-23(15-17-30)22-8-10-26(11-9-22)33-25-6-4-3-5-7-25/h3-13,18,23-24,29,31H,14-17,19-20H2,1-2H3
InChIKeyURNRIFHMUSRUIG-UHFFFAOYSA-N
XLogP5.45
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol (CID 22599941) is 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol is COc1ccc(NCC(O)CN2CCC(c3ccc(Oc4ccccc4)cc3)CC2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol?
The InChIKey is URNRIFHMUSRUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-21-18-27(32-2)12-13-28(21)29-19-24(31)20-30-16-14-23(15-17-30)22-8-10-26(11-9-22)33-25-6-4-3-5-7-25/h3-13,18,23-24,29,31H,14-17,19-20H2,1-2H3.
What are the key properties of 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol?
1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol has a molecular weight of 446.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylanilino)-3-[4-(4-phenoxyphenyl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 22599941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).