4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

C30H34N4O3 — CID 68920452

IUPAC4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccco4)CC3)noc12
InChIInChI=1S/C30H34N4O3/c1-33(2)20-27-29(36-21-24-7-5-23(18-31)6-8-24)12-10-26-28(32-37-30(26)27)11-9-22-13-15-34(16-14-22)19-25-4-3-17-35-25/h3-8,10,12,17,22H,9,11,13-16,19-21H2,1-2H3
InChIKeyULSUICGBRKFPMJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.78
Rot. Bonds10

About 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (PubChem CID 68920452) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
PubChem CID68920452
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccco4)CC3)noc12
InChIInChI=1S/C30H34N4O3/c1-33(2)20-27-29(36-21-24-7-5-23(18-31)6-8-24)12-10-26-28(32-37-30(26)27)11-9-22-13-15-34(16-14-22)19-25-4-3-17-35-25/h3-8,10,12,17,22H,9,11,13-16,19-21H2,1-2H3
InChIKeyULSUICGBRKFPMJ-UHFFFAOYSA-N
XLogP5.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68923529
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68917988
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
CID 68924384
4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922988
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-[(4-isocyanophenyl)methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018364
1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018737

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (CID 68920452) is 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is CN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccco4)CC3)noc12.
What is the InChIKey of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The InChIKey is ULSUICGBRKFPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-33(2)20-27-29(36-21-24-7-5-23(18-31)6-8-24)12-10-26-28(32-37-30(26)27)11-9-22-13-15-34(16-14-22)19-25-4-3-17-35-25/h3-8,10,12,17,22H,9,11,13-16,19-21H2,1-2H3.
What are the key properties of 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile has a molecular weight of 498.63 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 68920452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).