3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea

C21H23FN2O3 — CID 86862975

IUPAC3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)NC(C)c1ccc(OC)cc1OC
InChIInChI=1S/C21H23FN2O3/c1-5-12-24(14-16-6-8-17(22)9-7-16)21(25)23-15(2)19-11-10-18(26-3)13-20(19)27-4/h1,6-11,13,15H,12,14H2,2-4H3,(H,23,25)
InChIKeyUZYFQQUNACYZSR-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.75
Rot. Bonds7

About 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea

3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea (PubChem CID 86862975) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
PubChem CID86862975
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)NC(C)c1ccc(OC)cc1OC
InChIInChI=1S/C21H23FN2O3/c1-5-12-24(14-16-6-8-17(22)9-7-16)21(25)23-15(2)19-11-10-18(26-3)13-20(19)27-4/h1,6-11,13,15H,12,14H2,2-4H3,(H,23,25)
InChIKeyUZYFQQUNACYZSR-UHFFFAOYSA-N
XLogP3.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.75
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

N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79286643
1-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43194863
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 134053765
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 134053548
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 4163313
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
1-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65465281
2-(3,4-dichlorophenyl)-N-[1-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 55580869
N-(3,5-difluorophenyl)-N'-[1-(2,4-dimethoxyphenyl)ethyl]oxamide
CID 56795739
1-[(4-fluorophenyl)methyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-1-prop-2-ynylurea
CID 86875434
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55472464
1-butan-2-yl-3-[1-(2,4-dimethoxyphenyl)ethyl]urea
CID 47216355

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
The IUPAC name of 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea (CID 86862975) is 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
The canonical SMILES for 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea is C#CCN(Cc1ccc(F)cc1)C(=O)NC(C)c1ccc(OC)cc1OC.
What is the InChIKey of 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
The InChIKey is UZYFQQUNACYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-5-12-24(14-16-6-8-17(22)9-7-16)21(25)23-15(2)19-11-10-18(26-3)13-20(19)27-4/h1,6-11,13,15H,12,14H2,2-4H3,(H,23,25).
What are the key properties of 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea?
3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea has a molecular weight of 370.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 86862975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).