1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide

C22H26Cl2N2O4 — CID 176929925

IUPAC1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide
SMILESCOc1cc(CN2CC(C(=O)NC[C@H](C)O)C2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O4/c1-14(27)9-25-22(28)17-11-26(12-17)10-15-3-6-20(21(7-15)29-2)30-13-16-4-5-18(23)8-19(16)24/h3-8,14,17,27H,9-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyARJGZLVCLNUCPD-AWEZNQCLSA-N
MW453.37 g/mol
LogP3.51
Rot. Bonds9

About 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide

1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide (PubChem CID 176929925) has the molecular formula C22H26Cl2N2O4 and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide
PubChem CID176929925
Molecular FormulaC22H26Cl2N2O4
Molecular Weight453.37 g/mol
Exact Mass452.13
IUPAC Name1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide
SMILESCOc1cc(CN2CC(C(=O)NC[C@H](C)O)C2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O4/c1-14(27)9-25-22(28)17-11-26(12-17)10-15-3-6-20(21(7-15)29-2)30-13-16-4-5-18(23)8-19(16)24/h3-8,14,17,27H,9-13H2,1-2H3,(H,25,28)/t14-/m0/s1
InChIKeyARJGZLVCLNUCPD-AWEZNQCLSA-N
XLogP3.51
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide?
The IUPAC name of 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide (CID 176929925) is 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide is COc1cc(CN2CC(C(=O)NC[C@H](C)O)C2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide?
The InChIKey is ARJGZLVCLNUCPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4/c1-14(27)9-25-22(28)17-11-26(12-17)10-15-3-6-20(21(7-15)29-2)30-13-16-4-5-18(23)8-19(16)24/h3-8,14,17,27H,9-13H2,1-2H3,(H,25,28)/t14-/m0/s1.
What are the key properties of 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide?
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-[(2S)-2-hydroxypropyl]azetidine-3-carboxamide is sourced from PubChem (CID 176929925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).