[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol

C27H34N2O3 — CID 68922564

IUPAC[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
SMILESCc1c(OCC2(CO)CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C27H34N2O3/c1-20-25(31-19-27(18-30)13-14-27)10-8-23-24(28-32-26(20)23)9-7-21-11-15-29(16-12-21)17-22-5-3-2-4-6-22/h2-6,8,10,21,30H,7,9,11-19H2,1H3
InChIKeyPGZIPCNVQYZTMO-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.13
Rot. Bonds9

About [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol

[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol (PubChem CID 68922564) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
PubChem CID68922564
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
SMILESCc1c(OCC2(CO)CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C27H34N2O3/c1-20-25(31-19-27(18-30)13-14-27)10-8-23-24(28-32-26(20)23)9-7-21-11-15-29(16-12-21)17-22-5-3-2-4-6-22/h2-6,8,10,21,30H,7,9,11-19H2,1H3
InChIKeyPGZIPCNVQYZTMO-UHFFFAOYSA-N
XLogP5.13
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol with MolForge

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Related Compounds

[1-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclobutyl]methanol
CID 68918068
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68922837
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 68920317
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine
CID 68923625
tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
CID 68920316
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917973
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917776
5-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 68917414

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol?
The IUPAC name of [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol (CID 68922564) is [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol is Cc1c(OCC2(CO)CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.
What is the InChIKey of [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol?
The InChIKey is PGZIPCNVQYZTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-20-25(31-19-27(18-30)13-14-27)10-8-23-24(28-32-26(20)23)9-7-21-11-15-29(16-12-21)17-22-5-3-2-4-6-22/h2-6,8,10,21,30H,7,9,11-19H2,1H3.
What are the key properties of [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol?
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol has a molecular weight of 434.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol is sourced from PubChem (CID 68922564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).