3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride

C19H26Cl2N4O2 — CID 120612990

IUPAC3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1ccnc(N2CCN(C(=O)CCc3ccccc3N)CC2)c1.Cl.Cl
InChIInChI=1S/C19H24N4O2.2ClH/c1-25-16-8-9-21-18(14-16)22-10-12-23(13-11-22)19(24)7-6-15-4-2-3-5-17(15)20;;/h2-5,8-9,14H,6-7,10-13,20H2,1H3;2*1H
InChIKeyAKQOJHCEDPMTPS-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.80
Rot. Bonds5

About 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride

3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120612990) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID120612990
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1ccnc(N2CCN(C(=O)CCc3ccccc3N)CC2)c1.Cl.Cl
InChIInChI=1S/C19H24N4O2.2ClH/c1-25-16-8-9-21-18(14-16)22-10-12-23(13-11-22)19(24)7-6-15-4-2-3-5-17(15)20;;/h2-5,8-9,14H,6-7,10-13,20H2,1H3;2*1H
InChIKeyAKQOJHCEDPMTPS-UHFFFAOYSA-N
XLogP2.80
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 119877691
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CID 120613445
3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 120612989
3-(2-aminophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 120612041
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122144748
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
3-(2-aminophenyl)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 120612449
3-(2-aminophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
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4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-yl-4-pyridinyl)propan-1-one
CID 53186007
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-4-[4-methyl-5-(3-methylphenyl)-2-phenylcyclohexa-2,5-dien-1-yl]butan-1-one
CID 123510348

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride (CID 120612990) is 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride is COc1ccnc(N2CCN(C(=O)CCc3ccccc3N)CC2)c1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is AKQOJHCEDPMTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.2ClH/c1-25-16-8-9-21-18(14-16)22-10-12-23(13-11-22)19(24)7-6-15-4-2-3-5-17(15)20;;/h2-5,8-9,14H,6-7,10-13,20H2,1H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride?
3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120612990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).