N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide

C22H27ClN2O3 — CID 123536154

IUPACN-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-4-11-27-19-9-10-22(21(23)12-19)25-13-20(14-25)28-18-7-5-17(6-8-18)15(2)24-16(3)26/h5-10,12,15,20H,4,11,13-14H2,1-3H3,(H,24,26)
InChIKeyOKLQMRYJMCLWBK-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.59
Rot. Bonds8

About N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide

N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 123536154) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID123536154
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c(Cl)c1
InChIInChI=1S/C22H27ClN2O3/c1-4-11-27-19-9-10-22(21(23)12-19)25-13-20(14-25)28-18-7-5-17(6-8-18)15(2)24-16(3)26/h5-10,12,15,20H,4,11,13-14H2,1-3H3,(H,24,26)
InChIKeyOKLQMRYJMCLWBK-UHFFFAOYSA-N
XLogP4.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473329
N-[1-[4-[1-(2-cyano-6-propoxy-3-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123514893
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[1-[4-[1-(3-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123555174
N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473436
N-[(1S)-1-[4-[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473406
N-[1-[4-[1-(6-ethoxypyrimidin-4-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123494234
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473417
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473437
N-[1-[4-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123691720

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide (CID 123536154) is N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide is CCCOc1ccc(N2CC(Oc3ccc(C(C)NC(C)=O)cc3)C2)c(Cl)c1.
What is the InChIKey of N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is OKLQMRYJMCLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-4-11-27-19-9-10-22(21(23)12-19)25-13-20(14-25)28-18-7-5-17(6-8-18)15(2)24-16(3)26/h5-10,12,15,20H,4,11,13-14H2,1-3H3,(H,24,26).
What are the key properties of N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 402.92 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 123536154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).