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

C16H31N3O2 — CID 75438279

IUPAC1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea
SMILESCN(CC1CCOCC1)C(=O)NCCCN1CCCCC1
InChIInChI=1S/C16H31N3O2/c1-18(14-15-6-12-21-13-7-15)16(20)17-8-5-11-19-9-3-2-4-10-19/h15H,2-14H2,1H3,(H,17,20)
InChIKeyMPZVCVBKXCJCRD-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.93
Rot. Bonds6

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

1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 75438279) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea
PubChem CID75438279
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea
SMILESCN(CC1CCOCC1)C(=O)NCCCN1CCCCC1
InChIInChI=1S/C16H31N3O2/c1-18(14-15-6-12-21-13-7-15)16(20)17-8-5-11-19-9-3-2-4-10-19/h15H,2-14H2,1H3,(H,17,20)
InChIKeyMPZVCVBKXCJCRD-UHFFFAOYSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea (CID 75438279) is 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea is CN(CC1CCOCC1)C(=O)NCCCN1CCCCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is MPZVCVBKXCJCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-18(14-15-6-12-21-13-7-15)16(20)17-8-5-11-19-9-3-2-4-10-19/h15H,2-14H2,1H3,(H,17,20).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea?
1-methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 297.44 g/mol, XLogP of 1.93, 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-ylpropyl)urea is sourced from PubChem (CID 75438279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).