1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea

C20H23N3O3 — CID 90554302

IUPAC1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#Cc2ccc(N(C)C)cc2)c1OC
InChIInChI=1S/C20H23N3O3/c1-23(2)16-12-10-15(11-13-16)7-6-14-21-20(24)22-17-8-5-9-18(25-3)19(17)26-4/h5,8-13H,14H2,1-4H3,(H2,21,22,24)
InChIKeyCNPWEPYRSSJMPU-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.94
Rot. Bonds5

About 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea

1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea (PubChem CID 90554302) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
PubChem CID90554302
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
SMILESCOc1cccc(NC(=O)NCC#Cc2ccc(N(C)C)cc2)c1OC
InChIInChI=1S/C20H23N3O3/c1-23(2)16-12-10-15(11-13-16)7-6-14-21-20(24)22-17-8-5-9-18(25-3)19(17)26-4/h5,8-13H,14H2,1-4H3,(H2,21,22,24)
InChIKeyCNPWEPYRSSJMPU-UHFFFAOYSA-N
XLogP2.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2,3-dimethoxyphenyl)carbamoylamino]prop-1-ynyl]benzamide
CID 90553408
1-(2,3-dimethoxyphenyl)-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
CID 90554066
1-[4-[benzyl(methyl)amino]but-2-ynyl]-3-(2,3-dimethoxyphenyl)urea
CID 71792908
1-(2,3-dimethoxyphenyl)-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575382
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
1-(2,3-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122320985
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3-methoxyphenoxy)acetamide
CID 90551888
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90551984
1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea
CID 30294616
2,3-dimethoxy-N-(3-phenylprop-2-ynyl)benzamide
CID 51332507
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90552002

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea (CID 90554302) is 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea is COc1cccc(NC(=O)NCC#Cc2ccc(N(C)C)cc2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
The InChIKey is CNPWEPYRSSJMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-23(2)16-12-10-15(11-13-16)7-6-14-21-20(24)22-17-8-5-9-18(25-3)19(17)26-4/h5,8-13H,14H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea has a molecular weight of 353.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).