methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid

C40H48N2O5 — CID 159528463

IUPACmethane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESC.C.O=C(Cc1ccccc1)c1ccc(CN2CC(C(=O)O)C2)cc1.O=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1
InChIInChI=1S/C19H19NO3.C19H21NO2.2CH4/c21-18(10-14-4-2-1-3-5-14)16-8-6-15(7-9-16)11-20-12-17(13-20)19(22)23;21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15;;/h1-9,17H,10-13H2,(H,22,23);1-5,8-11,18H,6-7,12-14H2,(H,21,22);2*1H4
InChIKeyMCRKVZWGAMCOQU-UHFFFAOYSA-N
MW636.83 g/mol
LogP6.89
Rot. Bonds12

About methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid

methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 159528463) has the molecular formula C40H48N2O5 and a molecular weight of 636.83 g/mol. Its IUPAC name is methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Namemethane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID159528463
Molecular FormulaC40H48N2O5
Molecular Weight636.83 g/mol
Exact Mass636.36
IUPAC Namemethane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESC.C.O=C(Cc1ccccc1)c1ccc(CN2CC(C(=O)O)C2)cc1.O=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1
InChIInChI=1S/C19H19NO3.C19H21NO2.2CH4/c21-18(10-14-4-2-1-3-5-14)16-8-6-15(7-9-16)11-20-12-17(13-20)19(22)23;21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15;;/h1-9,17H,10-13H2,(H,22,23);1-5,8-11,18H,6-7,12-14H2,(H,21,22);2*1H4
InChIKeyMCRKVZWGAMCOQU-UHFFFAOYSA-N
XLogP6.89
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[[4-[(4-benzylbenzoyl)amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 67081474
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293
1-[4-(2-iodoethyl)phenyl]-2-phenylethanone
CID 20645066
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882

Frequently Asked Questions

What is the IUPAC name of methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 159528463) is methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid is C.C.O=C(Cc1ccccc1)c1ccc(CN2CC(C(=O)O)C2)cc1.O=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1.
What is the InChIKey of methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MCRKVZWGAMCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C19H21NO2.2CH4/c21-18(10-14-4-2-1-3-5-14)16-8-6-15(7-9-16)11-20-12-17(13-20)19(22)23;21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15;;/h1-9,17H,10-13H2,(H,22,23);1-5,8-11,18H,6-7,12-14H2,(H,21,22);2*1H4.
What are the key properties of methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 636.83 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159528463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).