(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

C19H26Cl2N4O2 — CID 119879831

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C19H24N4O2.2ClH/c20-17-13-6-5-12(11-13)16(17)18(24)22-7-9-23(10-8-22)19-21-14-3-1-2-4-15(14)25-19;;/h1-4,12-13,16-17H,5-11,20H2;2*1H
InChIKeyHRMNSULOZXKXRM-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.69
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119879831) has the molecular formula C19H26Cl2N4O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID119879831
Molecular FormulaC19H26Cl2N4O2
Molecular Weight413.35 g/mol
Exact Mass412.14
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C19H24N4O2.2ClH/c20-17-13-6-5-12(11-13)16(17)18(24)22-7-9-23(10-8-22)19-21-14-3-1-2-4-15(14)25-19;;/h1-4,12-13,16-17H,5-11,20H2;2*1H
InChIKeyHRMNSULOZXKXRM-UHFFFAOYSA-N
XLogP2.69
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879911
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenylpiperazin-1-yl)methanone;dihydrochloride
CID 119826840
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860775
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119826971
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 119879831) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.NC1C2CCC(C2)C1C(=O)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is HRMNSULOZXKXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.2ClH/c20-17-13-6-5-12(11-13)16(17)18(24)22-7-9-23(10-8-22)19-21-14-3-1-2-4-15(14)25-19;;/h1-4,12-13,16-17H,5-11,20H2;2*1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119879831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).