[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol

C26H31N3O2 — CID 142931129

IUPAC[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
SMILESCOc1ccc(-c2ccc(C(O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2)cc1
InChIInChI=1S/C26H31N3O2/c1-28(2)24-16-17-29(18-24)23-12-10-22(11-13-23)27-26(30)21-6-4-19(5-7-21)20-8-14-25(31-3)15-9-20/h4-15,24,26-27,30H,16-18H2,1-3H3
InChIKeyZGGGLXIKTSLDJZ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.61
Rot. Bonds7

About [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol

[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol (PubChem CID 142931129) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
PubChem CID142931129
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol
SMILESCOc1ccc(-c2ccc(C(O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2)cc1
InChIInChI=1S/C26H31N3O2/c1-28(2)24-16-17-29(18-24)23-12-10-22(11-13-23)27-26(30)21-6-4-19(5-7-21)20-8-14-25(31-3)15-9-20/h4-15,24,26-27,30H,16-18H2,1-3H3
InChIKeyZGGGLXIKTSLDJZ-UHFFFAOYSA-N
XLogP4.61
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol?
The IUPAC name of [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol (CID 142931129) is [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol.
What is the SMILES notation for [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol?
The canonical SMILES for [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol is COc1ccc(-c2ccc(C(O)Nc3ccc(N4CCC(N(C)C)C4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol?
The InChIKey is ZGGGLXIKTSLDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-28(2)24-16-17-29(18-24)23-12-10-22(11-13-23)27-26(30)21-6-4-19(5-7-21)20-8-14-25(31-3)15-9-20/h4-15,24,26-27,30H,16-18H2,1-3H3.
What are the key properties of [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol?
[4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol has a molecular weight of 417.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)pyrrolidin-1-yl]anilino]-[4-(4-methoxyphenyl)phenyl]methanol is sourced from PubChem (CID 142931129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).