1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea

C17H33N3O2 — CID 75455000

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea
SMILESCC(CCNC(=O)N(C)CC1CCOCC1)N1CCCCC1
InChIInChI=1S/C17H33N3O2/c1-15(20-10-4-3-5-11-20)6-9-18-17(21)19(2)14-16-7-12-22-13-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)
InChIKeyQIJWBNBJQUYEJW-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.32
Rot. Bonds6

About 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea

1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea (PubChem CID 75455000) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea
PubChem CID75455000
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea
SMILESCC(CCNC(=O)N(C)CC1CCOCC1)N1CCCCC1
InChIInChI=1S/C17H33N3O2/c1-15(20-10-4-3-5-11-20)6-9-18-17(21)19(2)14-16-7-12-22-13-8-16/h15-16H,3-14H2,1-2H3,(H,18,21)
InChIKeyQIJWBNBJQUYEJW-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea
CID 75438279
1-Methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-(oxan-4-ylmethyl)urea
CID 84593073
N'-cyclopentyl-N-methyl-N-[(oxan-4-yl)methyl]urea
CID 110752124
N-(2-methoxyphenyl)-1,2-dimethyl-5-[4-methyl-5-(morpholin-4-ylcarbonyl)-1,3-thiazol-2-yl]-1H-pyrrole-3-sulfonamide
CID 46381822
3-Cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-3-ylmethyl)urea
CID 71836757
4-[methyl(oxan-4-yl)amino]-N-propylpiperidine-1-carboxamide
CID 91916171
N'-isopropyl-N-methyl-N-tetrahydro-2H-pyran-4-ylmethylurea
CID 110752122
N-ethyl-4-(methoxymethyl)piperidine-1-carboxamide
CID 71782916
methyl 4-((3-(tetrahydro-2H-pyran-4-yl)ureido)methyl)piperidine-1-carboxylate
CID 91812795
1-(Oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 91650125
N-(oxan-4-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 127374960
4-(morpholin-4-ylmethyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 46261011

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea (CID 75455000) is 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea is CC(CCNC(=O)N(C)CC1CCOCC1)N1CCCCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea?
The InChIKey is QIJWBNBJQUYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-15(20-10-4-3-5-11-20)6-9-18-17(21)19(2)14-16-7-12-22-13-8-16/h15-16H,3-14H2,1-2H3,(H,18,21).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea?
1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea has a molecular weight of 311.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 75455000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).