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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Related Compounds

1-methyl-3-[(6-propoxy-3-pyridinyl)methyl]-1-(1-pyridin-3-ylethyl)urea
CID 56783571
3-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95762797
2-chloro-N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]benzamide
CID 74766924
1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea
CID 122569143
2-chloro-N-[(2R)-1-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 95625463
2-chloro-N-[(2S)-1-[methyl-[(1R)-1-pyridin-3-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 95625466
3-[3-(3-fluorophenyl)propyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95264423
1-methyl-3-[2-(1-phenylpyrazol-3-yl)ethyl]-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95316390
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[[(3S)-1-methylpiperidin-3-yl]methyl]urea
CID 97227031
3-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-methyl-1-[(1R)-1-pyridin-3-ylethyl]urea
CID 95774462
3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006806
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95239166

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).