3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

C18H20ClN3O2 — CID 111383083

IUPAC3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(Cl)nc1)N(CCO)C1CCCc2ccccc21
InChIInChI=1S/C18H20ClN3O2/c19-17-9-8-14(12-20-17)21-18(24)22(10-11-23)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,23H,3,5,7,10-11H2,(H,21,24)
InChIKeyGDOXIVFPIFBDKO-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.64
Rot. Bonds4

About 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 111383083) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID111383083
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(Cl)nc1)N(CCO)C1CCCc2ccccc21
InChIInChI=1S/C18H20ClN3O2/c19-17-9-8-14(12-20-17)21-18(24)22(10-11-23)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,23H,3,5,7,10-11H2,(H,21,24)
InChIKeyGDOXIVFPIFBDKO-UHFFFAOYSA-N
XLogP3.64
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-(6-morpholin-4-yl-3-pyridinyl)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95769859
3-(6-chloro-3-pyridinyl)-1-cyclohexyl-1-(2-hydroxyethyl)urea
CID 72932044
3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111790574
1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95789313
1-(2-hydroxyethyl)-3-(3-nitrophenyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97213982
3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453
1-(2-hydroxyethyl)-3-(pyridin-2-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111793383
3-(3-chloro-2-methylphenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111790491
3-(dicyclopropylmethyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111793689
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-phenylurea
CID 111347470
3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111790504
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(4-methylphenyl)urea
CID 111347466

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 111383083) is 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is O=C(Nc1ccc(Cl)nc1)N(CCO)C1CCCc2ccccc21.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is GDOXIVFPIFBDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-17-9-8-14(12-20-17)21-18(24)22(10-11-23)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16,23H,3,5,7,10-11H2,(H,21,24).
What are the key properties of 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 345.83 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 111383083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).