1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C24H35Cl2N3O2 — CID 87623407

IUPAC1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESC#CCN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O2.2ClH/c1-4-13-27-14-11-18(12-15-27)7-9-22-20-8-10-23(28-17-19-5-6-19)21(16-26(2)3)24(20)29-25-22;;/h1,8,10,18-19H,5-7,9,11-17H2,2-3H3;2*1H
InChIKeyAGXSXKKAYARYSX-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.80
Rot. Bonds9

About 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 87623407) has the molecular formula C24H35Cl2N3O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID87623407
Molecular FormulaC24H35Cl2N3O2
Molecular Weight468.47 g/mol
Exact Mass467.21
IUPAC Name1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESC#CCN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1.Cl.Cl
InChIInChI=1S/C24H33N3O2.2ClH/c1-4-13-27-14-11-18(12-15-27)7-9-22-20-8-10-23(28-17-19-5-6-19)21(16-26(2)3)24(20)29-25-22;;/h1,8,10,18-19H,5-7,9,11-17H2,2-3H3;2*1H
InChIKeyAGXSXKKAYARYSX-UHFFFAOYSA-N
XLogP4.80
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
1-[6-(cyclopropylmethoxy)-3-[2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68919637
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 58018354
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol
CID 68916893
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018658
bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 159762646
1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68922733
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
1-[6-(cyclopropylmethoxy)-3-[2-[1-[[1-(methoxymethyl)cyclohexyl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018961
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923237
1-[6-(cyclopropylmethoxy)-3-[2-[1-[(3-fluoro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018665

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 87623407) is 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is C#CCN1CCC(CCc2noc3c(CN(C)C)c(OCC4CC4)ccc23)CC1.Cl.Cl.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is AGXSXKKAYARYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.2ClH/c1-4-13-27-14-11-18(12-15-27)7-9-22-20-8-10-23(28-17-19-5-6-19)21(16-26(2)3)24(20)29-25-22;;/h1,8,10,18-19H,5-7,9,11-17H2,2-3H3;2*1H.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 468.47 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 87623407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).