1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C16H29N5O2 — CID 111459092

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCCN1CCCC(CNC(=O)NCC(C)(O)c2cnn(C)c2)C1
InChIInChI=1S/C16H29N5O2/c1-4-21-7-5-6-13(10-21)8-17-15(22)18-12-16(2,23)14-9-19-20(3)11-14/h9,11,13,23H,4-8,10,12H2,1-3H3,(H2,17,18,22)
InChIKeyZJVIVLWIRFGRRA-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.66
Rot. Bonds6

About 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 111459092) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID111459092
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESCCN1CCCC(CNC(=O)NCC(C)(O)c2cnn(C)c2)C1
InChIInChI=1S/C16H29N5O2/c1-4-21-7-5-6-13(10-21)8-17-15(22)18-12-16(2,23)14-9-19-20(3)11-14/h9,11,13,23H,4-8,10,12H2,1-3H3,(H2,17,18,22)
InChIKeyZJVIVLWIRFGRRA-UHFFFAOYSA-N
XLogP0.66
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 111459092) is 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is CCN1CCCC(CNC(=O)NCC(C)(O)c2cnn(C)c2)C1.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is ZJVIVLWIRFGRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-4-21-7-5-6-13(10-21)8-17-15(22)18-12-16(2,23)14-9-19-20(3)11-14/h9,11,13,23H,4-8,10,12H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 323.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 111459092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).