(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C17H27Cl2N3O2 — CID 120647602

IUPAC(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(CC2CCOC2)CC1.Cl.Cl
InChIInChI=1S/C17H25N3O2.2ClH/c1-13-2-3-15(18)10-16(13)17(21)20-7-5-19(6-8-20)11-14-4-9-22-12-14;;/h2-3,10,14H,4-9,11-12,18H2,1H3;2*1H
InChIKeyDQXCKHVBCRQKGX-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.22
Rot. Bonds3

About (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120647602) has the molecular formula C17H27Cl2N3O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID120647602
Molecular FormulaC17H27Cl2N3O2
Molecular Weight376.33 g/mol
Exact Mass375.15
IUPAC Name(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(CC2CCOC2)CC1.Cl.Cl
InChIInChI=1S/C17H25N3O2.2ClH/c1-13-2-3-15(18)10-16(13)17(21)20-7-5-19(6-8-20)11-14-4-9-22-12-14;;/h2-3,10,14H,4-9,11-12,18H2,1H3;2*1H
InChIKeyDQXCKHVBCRQKGX-UHFFFAOYSA-N
XLogP2.22
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 120642716
(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 71977422
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 120644954
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 120629969
(5-amino-2-methylphenyl)-(3-methylmorpholin-4-yl)methanone;hydrochloride
CID 120623273
(5-amino-2-methylphenyl)-[4-(diethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 120642745
(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120615794
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 120647602) is (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(CC2CCOC2)CC1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is DQXCKHVBCRQKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.2ClH/c1-13-2-3-15(18)10-16(13)17(21)20-7-5-19(6-8-20)11-14-4-9-22-12-14;;/h2-3,10,14H,4-9,11-12,18H2,1H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 376.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120647602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).