1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine

C34H39IN2O2 — CID 161361282

IUPAC1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine
SMILESCI.c1ccc(COC2CN(C(c3ccccc3)c3ccccc3)C2)cc1.c1ccc(COC2CNC2)cc1
InChIInChI=1S/C23H23NO.C10H13NO.CH3I/c1-4-10-19(11-5-1)18-25-22-16-24(17-22)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-2-4-9(5-3-1)8-12-10-6-11-7-10;1-2/h1-15,22-23H,16-18H2;1-5,10-11H,6-8H2;1H3
InChIKeyVPFBCXQWZWVPMQ-UHFFFAOYSA-N
MW634.60 g/mol
LogP6.90
Rot. Bonds9

About 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine

1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine (PubChem CID 161361282) has the molecular formula C34H39IN2O2 and a molecular weight of 634.60 g/mol. Its IUPAC name is 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine.

Molecular Properties

Compound Name1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine
PubChem CID161361282
Molecular FormulaC34H39IN2O2
Molecular Weight634.60 g/mol
Exact Mass634.21
IUPAC Name1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine
SMILESCI.c1ccc(COC2CN(C(c3ccccc3)c3ccccc3)C2)cc1.c1ccc(COC2CNC2)cc1
InChIInChI=1S/C23H23NO.C10H13NO.CH3I/c1-4-10-19(11-5-1)18-25-22-16-24(17-22)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-2-4-9(5-3-1)8-12-10-6-11-7-10;1-2/h1-15,22-23H,16-18H2;1-5,10-11H,6-8H2;1H3
InChIKeyVPFBCXQWZWVPMQ-UHFFFAOYSA-N
XLogP6.90
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-but-2-enoxyazetidine
CID 67154585
3-(phenylmethoxymethoxy)azetidine
CID 106938173
3,4,5-tris(phenylmethoxy)piperidine
CID 14642637
5-methyl-3-phenylmethoxyazepane
CID 123477831
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
1-benzhydryl-3-(chloromethyl)azetidine
CID 15015453
3-[(4-fluorophenyl)methoxy]azetidine;hydrochloride
CID 75485348
3-[(4-bromophenyl)methoxy]azetidine
CID 53409423
7-(azetidin-3-yloxy)-3-benzyl-1H-benzimidazol-2-one;1-benzhydrylazetidin-3-ol;7-(1-benzhydrylazetidin-3-yl)oxy-3-benzyl-1H-benzimidazol-2-one;3-benzyl-7-hydroxy-1H-benzimidazol-2-one
CID 161256395
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine?
The IUPAC name of 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine (CID 161361282) is 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine.
What is the SMILES notation for 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine?
The canonical SMILES for 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine is CI.c1ccc(COC2CN(C(c3ccccc3)c3ccccc3)C2)cc1.c1ccc(COC2CNC2)cc1.
What is the InChIKey of 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine?
The InChIKey is VPFBCXQWZWVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO.C10H13NO.CH3I/c1-4-10-19(11-5-1)18-25-22-16-24(17-22)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-2-4-9(5-3-1)8-12-10-6-11-7-10;1-2/h1-15,22-23H,16-18H2;1-5,10-11H,6-8H2;1H3.
What are the key properties of 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine?
1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine has a molecular weight of 634.60 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine is sourced from PubChem (CID 161361282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).