3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea

C16H25ClN4O2 — CID 97227031

IUPAC3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
SMILESCN1CCC[C@H](CN(C)C(=O)NCCOc2ncccc2Cl)C1
InChIInChI=1S/C16H25ClN4O2/c1-20-9-4-5-13(11-20)12-21(2)16(22)19-8-10-23-15-14(17)6-3-7-18-15/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyIEROILDESVNENM-ZDUSSCGKSA-N
MW340.86 g/mol
LogP2.10
Rot. Bonds6

About 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea

3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea (PubChem CID 97227031) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
PubChem CID97227031
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
SMILESCN1CCC[C@H](CN(C)C(=O)NCCOc2ncccc2Cl)C1
InChIInChI=1S/C16H25ClN4O2/c1-20-9-4-5-13(11-20)12-21(2)16(22)19-8-10-23-15-14(17)6-3-7-18-15/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyIEROILDESVNENM-ZDUSSCGKSA-N
XLogP2.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea?
The IUPAC name of 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea (CID 97227031) is 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea is CN1CCC[C@H](CN(C)C(=O)NCCOc2ncccc2Cl)C1.
What is the InChIKey of 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea?
The InChIKey is IEROILDESVNENM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-20-9-4-5-13(11-20)12-21(2)16(22)19-8-10-23-15-14(17)6-3-7-18-15/h3,6-7,13H,4-5,8-12H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea?
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea has a molecular weight of 340.86 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 97227031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).