4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine

C18H22N2O — CID 21425305

IUPAC4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine
SMILESCC1(CN2CCCCC2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C18H22N2O/c1-18(14-19-11-5-2-6-12-19)17-10-7-13-20(17)15-8-3-4-9-16(15)21-18/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyODYOCQNAXMDMSF-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.57
Rot. Bonds2

About 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine

4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine (PubChem CID 21425305) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine
PubChem CID21425305
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine
SMILESCC1(CN2CCCCC2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C18H22N2O/c1-18(14-19-11-5-2-6-12-19)17-10-7-13-20(17)15-8-3-4-9-16(15)21-18/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyODYOCQNAXMDMSF-UHFFFAOYSA-N
XLogP3.57
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzothiazepine analog 3
CID 9950117
1-(2-Ethoxyphenyl)-4-(3-pyridinylmethyl)piperazine
CID 792584
1-(2-Methoxy-phenyl)-4-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperazine
CID 10450375
Diethyl-thiocarbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10572486
Dimethyl-carbamic acid 5-ethyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 9796284
(6-Phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) 4-methylpiperazine-1-carboxylate
CID 9952887
(1R,3S,5R)-2-methyl-3-[(2-methyl-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane;hydrochloride
CID 156011489
(1R,3S,5R)-2-methyl-3-[(6-methyl-3-pyridinyl)oxymethyl]-2-azabicyclo[3.1.0]hexane
CID 156019722
Piperazine, 1-(o-methoxyphenyl)-4-(2-(2-pyridyl)ethyl)-
CID 199286
1,6-Naphthyridine, 5,6,7,8-tetrahydro-6-(3-phenoxypropyl)-
CID 3058704
4-Methylphenyl pyrrolo[1,2-a]quinoxalin-4-yl ether
CID 1471608
4-Phenoxypyrrolo[1,2-a]quinoxaline
CID 1471609

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine?
The IUPAC name of 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine (CID 21425305) is 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine is CC1(CN2CCCCC2)Oc2ccccc2-n2cccc21.
What is the InChIKey of 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine?
The InChIKey is ODYOCQNAXMDMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-18(14-19-11-5-2-6-12-19)17-10-7-13-20(17)15-8-3-4-9-16(15)21-18/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3.
What are the key properties of 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine?
4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine has a molecular weight of 282.39 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(piperidin-1-ylmethyl)pyrrolo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 21425305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).