N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine

C18H27N3O — CID 58018678

IUPACN,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine
SMILESCc1ccc2c(CCC3CCNCC3)noc2c1CN(C)C
InChIInChI=1S/C18H27N3O/c1-13-4-6-15-17(7-5-14-8-10-19-11-9-14)20-22-18(15)16(13)12-21(2)3/h4,6,14,19H,5,7-12H2,1-3H3
InChIKeyLAUKJRSIGFFZFQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.13
Rot. Bonds5

About N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine

N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine (PubChem CID 58018678) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine
PubChem CID58018678
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine
SMILESCc1ccc2c(CCC3CCNCC3)noc2c1CN(C)C
InChIInChI=1S/C18H27N3O/c1-13-4-6-15-17(7-5-14-8-10-19-11-9-14)20-22-18(15)16(13)12-21(2)3/h4,6,14,19H,5,7-12H2,1-3H3
InChIKeyLAUKJRSIGFFZFQ-UHFFFAOYSA-N
XLogP3.13
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole-6-carboxamide
CID 10451362
3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole
CID 849421
(3~{s})-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-Methyl-3-Phenyl-3~{h}-Isoindol-1-One
CID 78428091
7-Methyl-5-oxa-6,13-diazatetracyclo[9.3.1.02,10.04,8]pentadeca-2(10),3,6,8-tetraene
CID 9794373
(E)-3-(2-(1-benzylpiperidin-4-yl)vinyl)benzo[d]isoxazole
CID 9901561
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
R-56109 hydrochloride
CID 11334359
3-[2-(1-Benzylpiperidin-4-yl)ethyl]-6-cyclohexyl-1,2-benzoxazole
CID 53318265
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole
CID 9836764
N-cyclopropyl-4-methyl-3-(3-(piperidin-4-yl)benzo[d]isoxazol-6-yl)benzamide
CID 9864418
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-methylbenzo[d]isoxazole
CID 9949561
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-5,6-dimethylbenzo[d]isoxazole
CID 10020679

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine (CID 58018678) is N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine is Cc1ccc2c(CCC3CCNCC3)noc2c1CN(C)C.
What is the InChIKey of N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine?
The InChIKey is LAUKJRSIGFFZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-13-4-6-15-17(7-5-14-8-10-19-11-9-14)20-22-18(15)16(13)12-21(2)3/h4,6,14,19H,5,7-12H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine?
N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine has a molecular weight of 301.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-methyl-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]methanamine is sourced from PubChem (CID 58018678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).