1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea

C17H16ClN3O2 — CID 90579458

IUPAC1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
SMILESCc1ccc(OCC#CCNC(=O)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C17H16ClN3O2/c1-13-7-8-16(12-20-13)23-10-3-2-9-19-17(22)21-15-6-4-5-14(18)11-15/h4-8,11-12H,9-10H2,1H3,(H2,19,21,22)
InChIKeyFWVXRVNGBBMMTF-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.25
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea

1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea (PubChem CID 90579458) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
PubChem CID90579458
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
SMILESCc1ccc(OCC#CCNC(=O)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C17H16ClN3O2/c1-13-7-8-16(12-20-13)23-10-3-2-9-19-17(22)21-15-6-4-5-14(18)11-15/h4-8,11-12H,9-10H2,1H3,(H2,19,21,22)
InChIKeyFWVXRVNGBBMMTF-UHFFFAOYSA-N
XLogP3.25
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579289
1-(3-chlorophenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575362
1-(3-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]urea
CID 90575976
1-(2,3-dimethoxyphenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea
CID 90579478
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
2-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzamide
CID 90579264
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578880
1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579058
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]thiophene-2-carboxamide
CID 90579362
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-phenylpropanamide
CID 90579351
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3-methoxyphenyl)urea
CID 90552806
2-(2-methoxyphenoxy)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]acetamide
CID 90579328

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea (CID 90579458) is 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea is Cc1ccc(OCC#CCNC(=O)Nc2cccc(Cl)c2)cn1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
The InChIKey is FWVXRVNGBBMMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-13-7-8-16(12-20-13)23-10-3-2-9-19-17(22)21-15-6-4-5-14(18)11-15/h4-8,11-12H,9-10H2,1H3,(H2,19,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea?
1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea has a molecular weight of 329.79 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]urea is sourced from PubChem (CID 90579458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).