[(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol

C26H26N2O2 — CID 144843136

IUPAC[(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol
SMILESCOc1ccc(NC[C@@H]2N[C@H](CO)[C@@H]2c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O2/c1-30-23-15-13-22(14-16-23)27-17-24-26(25(18-29)28-24)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-6,9-16,24-29H,17-18H2,1H3/t24-,25+,26+/m0/s1
InChIKeyVQNUVQBQBIPCMT-JIMJEQGWSA-N
MW398.51 g/mol
LogP3.62
Rot. Bonds6

About [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol

[(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol (PubChem CID 144843136) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol
PubChem CID144843136
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol
SMILESCOc1ccc(NC[C@@H]2N[C@H](CO)[C@@H]2c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O2/c1-30-23-15-13-22(14-16-23)27-17-24-26(25(18-29)28-24)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-6,9-16,24-29H,17-18H2,1H3/t24-,25+,26+/m0/s1
InChIKeyVQNUVQBQBIPCMT-JIMJEQGWSA-N
XLogP3.62
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072222
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane
CID 142437115
2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
CID 122600382
(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118065266
(8R,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 86282873
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
(8R,9R,10R)-N-(4-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668878
4-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol?
The IUPAC name of [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol (CID 144843136) is [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol is COc1ccc(NC[C@@H]2N[C@H](CO)[C@@H]2c2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol?
The InChIKey is VQNUVQBQBIPCMT-JIMJEQGWSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-30-23-15-13-22(14-16-23)27-17-24-26(25(18-29)28-24)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-6,9-16,24-29H,17-18H2,1H3/t24-,25+,26+/m0/s1.
What are the key properties of [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol?
[(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol has a molecular weight of 398.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-[(4-methoxyanilino)methyl]-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methanol is sourced from PubChem (CID 144843136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).