(2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide

C22H27BrN2O3 — CID 97064191

IUPAC(2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO
InChIInChI=1S/C22H27BrN2O3/c1-16(28-20-9-5-8-19(23)12-20)22(27)24-21-14-25(11-10-18(21)15-26)13-17-6-3-2-4-7-17/h2-9,12,16,18,21,26H,10-11,13-15H2,1H3,(H,24,27)/t16-,18+,21+/m0/s1
InChIKeyYDSBGJOVIVWEAV-YRISNDGFSA-N
MW447.37 g/mol
LogP3.22
Rot. Bonds7

About (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide

(2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide (PubChem CID 97064191) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide
PubChem CID97064191
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name(2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide
SMILESC[C@H](Oc1cccc(Br)c1)C(=O)N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO
InChIInChI=1S/C22H27BrN2O3/c1-16(28-20-9-5-8-19(23)12-20)22(27)24-21-14-25(11-10-18(21)15-26)13-17-6-3-2-4-7-17/h2-9,12,16,18,21,26H,10-11,13-15H2,1H3,(H,24,27)/t16-,18+,21+/m0/s1
InChIKeyYDSBGJOVIVWEAV-YRISNDGFSA-N
XLogP3.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 136517640
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759
2-(3-bromophenoxy)-N-(1-propylpiperidin-4-yl)propanamide
CID 17250209
[(3R,4R)-1-benzyl-3-(propan-2-ylamino)piperidin-4-yl]methanol
CID 129426897
[1-benzyl-3-(propan-2-ylamino)piperidin-4-yl]methanol
CID 71633079
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide
CID 97248022
N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000354
1-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3-phenylurea
CID 98775527
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,3-difluorobutanamide
CID 125138738
2-(3-bromophenoxy)-N-cyclopentylpropanamide
CID 43082983
[(3R,4S)-1-benzyl-3-(ethylamino)piperidin-4-yl]methanol
CID 97177578
2-(3-bromophenoxy)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389162

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide (CID 97064191) is (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide is C[C@H](Oc1cccc(Br)c1)C(=O)N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO.
What is the InChIKey of (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide?
The InChIKey is YDSBGJOVIVWEAV-YRISNDGFSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-16(28-20-9-5-8-19(23)12-20)22(27)24-21-14-25(11-10-18(21)15-26)13-17-6-3-2-4-7-17/h2-9,12,16,18,21,26H,10-11,13-15H2,1H3,(H,24,27)/t16-,18+,21+/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide?
(2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide has a molecular weight of 447.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-(3-bromophenoxy)propanamide is sourced from PubChem (CID 97064191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).