N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide

C21H25ClN2O2 — CID 67987992

IUPACN-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C2CCN(c3ccc(O)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-14(23-15(2)25)16-3-5-17(6-4-16)18-9-11-24(12-10-18)19-7-8-21(26)20(22)13-19/h3-8,13-14,18,26H,9-12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyCWJQSYQOTOJNRA-AWEZNQCLSA-N
MW372.90 g/mol
LogP4.63
Rot. Bonds4

About N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide (PubChem CID 67987992) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide
PubChem CID67987992
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC NameN-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(C2CCN(c3ccc(O)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-14(23-15(2)25)16-3-5-17(6-4-16)18-9-11-24(12-10-18)19-7-8-21(26)20(22)13-19/h3-8,13-14,18,26H,9-12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyCWJQSYQOTOJNRA-AWEZNQCLSA-N
XLogP4.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide (CID 67987992) is N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(C2CCN(c3ccc(O)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide?
The InChIKey is CWJQSYQOTOJNRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-14(23-15(2)25)16-3-5-17(6-4-16)18-9-11-24(12-10-18)19-7-8-21(26)20(22)13-19/h3-8,13-14,18,26H,9-12H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 372.90 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 67987992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).