2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide

C20H32N4O2 — CID 166612408

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide
SMILESCN1[C@@H](CN)CC[C@H]1CC(=O)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C20H32N4O2/c1-23-17(5-6-18(23)13-21)12-20(26)22-16-7-9-24(10-8-16)14-15-3-2-4-19(25)11-15/h2-4,11,16-18,25H,5-10,12-14,21H2,1H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyNSXVYSHNFZMSPE-ZWKOTPCHSA-N
MW360.50 g/mol
LogP1.28
Rot. Bonds6

About 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide

2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 166612408) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide
PubChem CID166612408
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide
SMILESCN1[C@@H](CN)CC[C@H]1CC(=O)NC1CCN(Cc2cccc(O)c2)CC1
InChIInChI=1S/C20H32N4O2/c1-23-17(5-6-18(23)13-21)12-20(26)22-16-7-9-24(10-8-16)14-15-3-2-4-19(25)11-15/h2-4,11,16-18,25H,5-10,12-14,21H2,1H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyNSXVYSHNFZMSPE-ZWKOTPCHSA-N
XLogP1.28
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R,4R)-3-amino-4-hydroxy-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 155502884
N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-1,6-dimethyl-4-oxopyridine-2-carboxamide
CID 118772051
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165431669
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 62069269
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
1-[2-(dimethylamino)ethyl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 131947303
3-[[4-[(4-methoxy-4-methylpentan-2-yl)amino]piperidin-1-yl]methyl]phenol
CID 50967878
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 166620548
4-amino-N-(1-benzylpiperidin-4-yl)-2-methylbutanamide
CID 80541388

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide (CID 166612408) is 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide is CN1[C@@H](CN)CC[C@H]1CC(=O)NC1CCN(Cc2cccc(O)c2)CC1.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is NSXVYSHNFZMSPE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-23-17(5-6-18(23)13-21)12-20(26)22-16-7-9-24(10-8-16)14-15-3-2-4-19(25)11-15/h2-4,11,16-18,25H,5-10,12-14,21H2,1H3,(H,22,26)/t17-,18+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide?
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 360.50 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 166612408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).