4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C23H33N3O5 — CID 68925323

IUPAC4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(OCC2CCOC2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C23H33N3O5/c1-25(2)13-19-21(30-15-17-9-12-29-14-17)6-4-18-20(24-31-22(18)19)5-3-16-7-10-26(11-8-16)23(27)28/h4,6,16-17H,3,5,7-15H2,1-2H3,(H,27,28)
InChIKeyKPLVQUZVLNBWDC-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.63
Rot. Bonds8

About 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68925323) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68925323
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(OCC2CCOC2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C23H33N3O5/c1-25(2)13-19-21(30-15-17-9-12-29-14-17)6-4-18-20(24-31-22(18)19)5-3-16-7-10-26(11-8-16)23(27)28/h4,6,16-17H,3,5,7-15H2,1-2H3,(H,27,28)
InChIKeyKPLVQUZVLNBWDC-UHFFFAOYSA-N
XLogP3.63
TPSA88.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-[6-(cyclopropylmethoxy)-3-[2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68919637
tert-butyl 4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018658
4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922988
5-[[4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923399
4-[2-[6-[[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68923179
bis(but-2-enedioic acid);1-[6-(cyclopropylmethoxy)-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 68920265
4-[2-[7-[(dimethylamino)methyl]-6-prop-1-ynyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68924976
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 58018354
[2-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methanol
CID 68916893
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-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 87623407
(1Z,3Z)-N'-[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]buta-1,3-diene-1,4-diamine
CID 143570621

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68925323) is 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CN(C)Cc1c(OCC2CCOC2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is KPLVQUZVLNBWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-25(2)13-19-21(30-15-17-9-12-29-14-17)6-4-18-20(24-31-22(18)19)5-3-16-7-10-26(11-8-16)23(27)28/h4,6,16-17H,3,5,7-15H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[(dimethylamino)methyl]-6-(oxolan-3-ylmethoxy)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68925323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).