1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea

C18H18N2O3 — CID 20507025

IUPAC1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
SMILESC#CCOc1cccc(Oc2ccc(NC(=O)N(C)C)cc2)c1
InChIInChI=1S/C18H18N2O3/c1-4-12-22-16-6-5-7-17(13-16)23-15-10-8-14(9-11-15)19-18(21)20(2)3/h1,5-11,13H,12H2,2-3H3,(H,19,21)
InChIKeyCPGMOZUBRJUWBA-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.58
Rot. Bonds5

About 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea

1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea (PubChem CID 20507025) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
PubChem CID20507025
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
SMILESC#CCOc1cccc(Oc2ccc(NC(=O)N(C)C)cc2)c1
InChIInChI=1S/C18H18N2O3/c1-4-12-22-16-6-5-7-17(13-16)23-15-10-8-14(9-11-15)19-18(21)20(2)3/h1,5-11,13H,12H2,2-3H3,(H,19,21)
InChIKeyCPGMOZUBRJUWBA-UHFFFAOYSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
CID 88791171
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea
CID 126549731
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 144819633
2-phenoxy-N-[4-[3-[4-[(2-phenoxyacetyl)amino]phenoxy]phenoxy]phenyl]acetamide
CID 4227761
1,2-diisocyano-4-(3-prop-2-ynoxyphenoxy)benzene
CID 162699138
[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
CID 88834767
2-(3-ethoxyphenoxy)-N-(4-phenoxyphenyl)acetamide
CID 112977837
N-(4-methylphenyl)-2-(3-phenoxyphenoxy)acetamide
CID 23904816
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea (CID 20507025) is 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea is C#CCOc1cccc(Oc2ccc(NC(=O)N(C)C)cc2)c1.
What is the InChIKey of 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea?
The InChIKey is CPGMOZUBRJUWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-12-22-16-6-5-7-17(13-16)23-15-10-8-14(9-11-15)19-18(21)20(2)3/h1,5-11,13H,12H2,2-3H3,(H,19,21).
What are the key properties of 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea?
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea has a molecular weight of 310.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea is sourced from PubChem (CID 20507025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).