1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea

C17H33N3O2 — CID 91643009

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)NCC2CCCOC2C(C)(C)C)CC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)15-13(6-5-11-22-15)12-18-16(21)19-14-7-9-20(4)10-8-14/h13-15H,5-12H2,1-4H3,(H2,18,19,21)
InChIKeyZCBRQCDGKDADTF-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.22
Rot. Bonds3

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea

1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 91643009) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID91643009
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(NC(=O)NCC2CCCOC2C(C)(C)C)CC1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)15-13(6-5-11-22-15)12-18-16(21)19-14-7-9-20(4)10-8-14/h13-15H,5-12H2,1-4H3,(H2,18,19,21)
InChIKeyZCBRQCDGKDADTF-UHFFFAOYSA-N
XLogP2.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(diethylamino)-N-ethyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 110196182
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)morpholine-4-carboxamide
CID 71869653
3-(ethoxymethyl)-N-[4-(oxolan-2-yl)butan-2-yl]piperidine-1-carboxamide
CID 72014585
N-[(2-tert-butyloxan-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 102557545
(4S)-N-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99795093
(4S)-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99795095
(4R)-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 100909614
(4R)-N-[(2R,6S)-2,6-dimethyloxan-4-yl]-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 100909615
N-(2,6-dimethyloxan-4-yl)-3,3-dimethyl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 102562882
3-(2-Tert-butyloxan-4-YL)-1-[3-(morpholin-4-YL)propyl]urea
CID 121589722
2-[(2S)-1-(4-methoxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469330
2-[1-(4-Methoxycyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469333

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea (CID 91643009) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)NCC2CCCOC2C(C)(C)C)CC1.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is ZCBRQCDGKDADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)15-13(6-5-11-22-15)12-18-16(21)19-14-7-9-20(4)10-8-14/h13-15H,5-12H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 311.47 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 91643009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).