N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide

C31H36N4O2 — CID 11598476

IUPACN-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccccc3)c2)cn1
InChIInChI=1S/C31H36N4O2/c1-22(32-21-29(36)28-14-15-30(33-20-28)35-23(2)12-13-24(35)3)16-26-10-7-11-27(17-26)18-31(37)34-19-25-8-5-4-6-9-25/h4-15,17,20,22,29,32,36H,16,18-19,21H2,1-3H3,(H,34,37)/t22-,29+/m1/s1
InChIKeyFTXQZWSEYONITC-MNNSJKJDSA-N
MW496.66 g/mol
LogP4.60
Rot. Bonds11

About N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide

N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide (PubChem CID 11598476) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
PubChem CID11598476
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC NameN-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccccc3)c2)cn1
InChIInChI=1S/C31H36N4O2/c1-22(32-21-29(36)28-14-15-30(33-20-28)35-23(2)12-13-24(35)3)16-26-10-7-11-27(17-26)18-31(37)34-19-25-8-5-4-6-9-25/h4-15,17,20,22,29,32,36H,16,18-19,21H2,1-3H3,(H,34,37)/t22-,29+/m1/s1
InChIKeyFTXQZWSEYONITC-MNNSJKJDSA-N
XLogP4.60
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)propanamide
CID 46881753
(R)-3-(2-(1H-pyrrol-1-yl)ethyl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46882029
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-3-(1H-imidazol-2-yl)benzamide
CID 46882030
N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 21702101
2-[3-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 11168046
2-[3-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 11225878
2-[3-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 11283497
2-[3-[2-[[(2R)-2-(6-aminopyridin-3-yl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11341087
N-[[4-[[2-[3-(dimethylamino)propylamino]-4-pyridinyl]-hydroxymethyl]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 25195953
2-[2-[2-(3-Fluorophenyl)ethylamino]-6-[3-(hydroxymethyl)phenyl]-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101172
2-[2-[2-(3-Fluorophenyl)ethylamino]-5-(hydroxymethyl)-6-phenyl-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101286
2-[2-[[2-(3-Fluorophenyl)-2-hydroxyethyl]amino]-6-phenyl-3-pyridinyl]-2-pyridin-3-ylacetamide
CID 67101563

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide (CID 11598476) is N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide is Cc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccccc3)c2)cn1.
What is the InChIKey of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
The InChIKey is FTXQZWSEYONITC-MNNSJKJDSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-22(32-21-29(36)28-14-15-30(33-20-28)35-23(2)12-13-24(35)3)16-26-10-7-11-27(17-26)18-31(37)34-19-25-8-5-4-6-9-25/h4-15,17,20,22,29,32,36H,16,18-19,21H2,1-3H3,(H,34,37)/t22-,29+/m1/s1.
What are the key properties of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide?
N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11598476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).