N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride

C17H29Cl2N5O2 — CID 120947300

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(c2ccccn2)CC1)NCC1CNCC1O
InChIInChI=1S/C17H27N5O2.2ClH/c23-15-13-18-11-14(15)12-20-17(24)4-6-21-7-9-22(10-8-21)16-3-1-2-5-19-16;;/h1-3,5,14-15,18,23H,4,6-13H2,(H,20,24);2*1H
InChIKeyQTDQGDXIJVKOMO-UHFFFAOYSA-N
MW406.36 g/mol
LogP0.13
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride (PubChem CID 120947300) has the molecular formula C17H29Cl2N5O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
PubChem CID120947300
Molecular FormulaC17H29Cl2N5O2
Molecular Weight406.36 g/mol
Exact Mass405.17
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(c2ccccn2)CC1)NCC1CNCC1O
InChIInChI=1S/C17H27N5O2.2ClH/c23-15-13-18-11-14(15)12-20-17(24)4-6-21-7-9-22(10-8-21)16-3-1-2-5-19-16;;/h1-3,5,14-15,18,23H,4,6-13H2,(H,20,24);2*1H
InChIKeyQTDQGDXIJVKOMO-UHFFFAOYSA-N
XLogP0.13
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 120659139
3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 11971564
N-(2-amino-2-phenylethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 119527517
N-(4-methylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 109030344
3-(4-pyridin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 162665066
N-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)-N-pyrrolidin-3-ylpropanamide;dihydrochloride
CID 119550223
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 119572479
N-(3-piperazin-1-ylpropyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide;dihydrochloride
CID 119393580
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride
CID 119605702
4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 68740274
N-[4-(dimethylamino)phenyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 6259677
(2S)-3-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]propanoic acid
CID 119366582

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride (CID 120947300) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride is Cl.Cl.O=C(CCN1CCN(c2ccccn2)CC1)NCC1CNCC1O.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
The InChIKey is QTDQGDXIJVKOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.2ClH/c23-15-13-18-11-14(15)12-20-17(24)4-6-21-7-9-22(10-8-21)16-3-1-2-5-19-16;;/h1-3,5,14-15,18,23H,4,6-13H2,(H,20,24);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride has a molecular weight of 406.36 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide;dihydrochloride is sourced from PubChem (CID 120947300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).