(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol

C20H31ClN2O2 — CID 25454792

IUPAC(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
SMILESCCOc1ccc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cc1Cl
InChIInChI=1S/C20H31ClN2O2/c1-2-25-20-8-7-16(13-17(20)21)14-22-12-9-18(19(24)15-22)23-10-5-3-4-6-11-23/h7-8,13,18-19,24H,2-6,9-12,14-15H2,1H3/t18-,19-/m1/s1
InChIKeyMABMETUFHHVSIN-RTBURBONSA-N
MW366.93 g/mol
LogP3.55
Rot. Bonds5

About (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol

(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol (PubChem CID 25454792) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
PubChem CID25454792
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
SMILESCCOc1ccc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cc1Cl
InChIInChI=1S/C20H31ClN2O2/c1-2-25-20-8-7-16(13-17(20)21)14-22-12-9-18(19(24)15-22)23-10-5-3-4-6-11-23/h7-8,13,18-19,24H,2-6,9-12,14-15H2,1H3/t18-,19-/m1/s1
InChIKeyMABMETUFHHVSIN-RTBURBONSA-N
XLogP3.55
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol with MolForge

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Related Compounds

1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77083327
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
N-[4-[[(3S,4S)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl]phenyl]acetamide
CID 133133229
3-[(3-chloro-4-ethoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110538030
2-[2-chloro-4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]acetamide
CID 77097712
(3R,4R)-4-(azepan-1-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 46988813
(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 77081255
(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
CID 28956428
1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 84613825
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 31015761

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol (CID 25454792) is (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol is CCOc1ccc(CN2CC[C@@H](N3CCCCCC3)[C@H](O)C2)cc1Cl.
What is the InChIKey of (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol?
The InChIKey is MABMETUFHHVSIN-RTBURBONSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c1-2-25-20-8-7-16(13-17(20)21)14-22-12-9-18(19(24)15-22)23-10-5-3-4-6-11-23/h7-8,13,18-19,24H,2-6,9-12,14-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol?
(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol has a molecular weight of 366.93 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 25454792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).