3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea

C16H19ClN4O2 — CID 97089202

IUPAC3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](c1cccnc1)N(C)C(=O)NCCOc1ncccc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-12(13-5-3-7-18-11-13)21(2)16(22)20-9-10-23-15-14(17)6-4-8-19-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyZHOBDALSTAKXTO-LBPRGKRZSA-N
MW334.81 g/mol
LogP2.91
Rot. Bonds6

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

3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 97089202) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID97089202
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
SMILESC[C@@H](c1cccnc1)N(C)C(=O)NCCOc1ncccc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-12(13-5-3-7-18-11-13)21(2)16(22)20-9-10-23-15-14(17)6-4-8-19-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyZHOBDALSTAKXTO-LBPRGKRZSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.91
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-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea (CID 97089202) is 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea is C[C@@H](c1cccnc1)N(C)C(=O)NCCOc1ncccc1Cl.
What is the InChIKey of 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is ZHOBDALSTAKXTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-12(13-5-3-7-18-11-13)21(2)16(22)20-9-10-23-15-14(17)6-4-8-19-15/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea?
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 334.81 g/mol, XLogP of 2.91, 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-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 97089202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).