2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide

C18H23ClN4O2 — CID 99959538

IUPAC2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Cl)cc1CN1CCC[C@@H](Cn2ccnc2)C1
InChIInChI=1S/C18H23ClN4O2/c19-16-3-4-17(25-12-18(20)24)15(8-16)11-22-6-1-2-14(9-22)10-23-7-5-21-13-23/h3-5,7-8,13-14H,1-2,6,9-12H2,(H2,20,24)/t14-/m1/s1
InChIKeyJTSCXMIJSWOWIM-CQSZACIVSA-N
MW362.86 g/mol
LogP2.31
Rot. Bonds7

About 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide

2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide (PubChem CID 99959538) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
PubChem CID99959538
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Cl)cc1CN1CCC[C@@H](Cn2ccnc2)C1
InChIInChI=1S/C18H23ClN4O2/c19-16-3-4-17(25-12-18(20)24)15(8-16)11-22-6-1-2-14(9-22)10-23-7-5-21-13-23/h3-5,7-8,13-14H,1-2,6,9-12H2,(H2,20,24)/t14-/m1/s1
InChIKeyJTSCXMIJSWOWIM-CQSZACIVSA-N
XLogP2.31
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[[5-chloro-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 56883721
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
2-[4-chloro-2-[[2-(trifluoromethyl)morpholin-4-yl]methyl]phenoxy]acetamide
CID 56881232
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
3-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]pyridine
CID 95717145
(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
CID 99962032
5-[[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99932937
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 60670160
(3R)-1-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-3-ol
CID 94528472
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
[5-(4-chlorophenyl)-1-methylpyrazol-3-yl]-[3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 110244283

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide (CID 99959538) is 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide is NC(=O)COc1ccc(Cl)cc1CN1CCC[C@@H](Cn2ccnc2)C1.
What is the InChIKey of 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide?
The InChIKey is JTSCXMIJSWOWIM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c19-16-3-4-17(25-12-18(20)24)15(8-16)11-22-6-1-2-14(9-22)10-23-7-5-21-13-23/h3-5,7-8,13-14H,1-2,6,9-12H2,(H2,20,24)/t14-/m1/s1.
What are the key properties of 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide?
2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide has a molecular weight of 362.86 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide is sourced from PubChem (CID 99959538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).