N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide

C26H30N4O2 — CID 46881902

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1
InChIInChI=1S/C26H30N4O2/c31-25(21-6-5-14-27-18-21)19-28-15-13-20-9-11-22(12-10-20)29-26(32)23-7-1-2-8-24(23)30-16-3-4-17-30/h1-2,5-12,14,18,25,28,31H,3-4,13,15-17,19H2,(H,29,32)/t25-/m0/s1
InChIKeyOAFWFJPMALLJIG-VWLOTQADSA-N
MW430.55 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 46881902) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID46881902
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1
InChIInChI=1S/C26H30N4O2/c31-25(21-6-5-14-27-18-21)19-28-15-13-20-9-11-22(12-10-20)29-26(32)23-7-1-2-8-24(23)30-16-3-4-17-30/h1-2,5-12,14,18,25,28,31H,3-4,13,15-17,19H2,(H,29,32)/t25-/m0/s1
InChIKeyOAFWFJPMALLJIG-VWLOTQADSA-N
XLogP3.80
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(propan-2-ylamino)benzamide;trihydrochloride
CID 42639968
2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride
CID 42639493
AY 28925
CID 127940
5-{4-[4-((2R)-2-Hydroxy-2-pyridin-3-yl-ethylamino)-piperidin-1-yl]-benzyl}-thiazolidine-2,4-dione
CID 44377536
N-(4-tert-butylphenyl)-4-(3-(hydroxymethyl)pyridin-2-yl)benzamide
CID 44417075
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 156118171
pyridin-3-ylmethyl N-[[4-[[2-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781156
pyridin-3-ylmethyl N-[[4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781161
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781178
pyridin-3-ylmethyl N-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
CID 156781189

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide (CID 46881902) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is OAFWFJPMALLJIG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O2/c31-25(21-6-5-14-27-18-21)19-28-15-13-20-9-11-22(12-10-20)29-26(32)23-7-1-2-8-24(23)30-16-3-4-17-30/h1-2,5-12,14,18,25,28,31H,3-4,13,15-17,19H2,(H,29,32)/t25-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 430.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46881902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).