1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea

C15H22FN3O — CID 86862869

IUPAC1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N(CCN(C)C)Cc1cccc(F)c1
InChIInChI=1S/C15H22FN3O/c1-4-8-17-15(20)19(10-9-18(2)3)12-13-6-5-7-14(16)11-13/h4-7,11H,1,8-10,12H2,2-3H3,(H,17,20)
InChIKeyBMCGKZWTWYPVLU-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.08
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea

1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea (PubChem CID 86862869) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
PubChem CID86862869
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N(CCN(C)C)Cc1cccc(F)c1
InChIInChI=1S/C15H22FN3O/c1-4-8-17-15(20)19(10-9-18(2)3)12-13-6-5-7-14(16)11-13/h4-7,11H,1,8-10,12H2,2-3H3,(H,17,20)
InChIKeyBMCGKZWTWYPVLU-UHFFFAOYSA-N
XLogP2.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-prop-2-enylurea
CID 86862868
1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]urea
CID 60609367
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-methylsulfonylbenzamide
CID 51127416
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-3,5-dinitrobenzamide
CID 60598595
N-[2-[acetyl-[2-(dimethylamino)ethyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 113053567
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 60605391
N-[4-[ethyl-[(3-fluorophenyl)methyl]carbamoyl]phenyl]furan-2-carboxamide
CID 17403869
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
CID 122021394
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 55089188
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 60598900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea (CID 86862869) is 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea is C=CCNC(=O)N(CCN(C)C)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea?
The InChIKey is BMCGKZWTWYPVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-4-8-17-15(20)19(10-9-18(2)3)12-13-6-5-7-14(16)11-13/h4-7,11H,1,8-10,12H2,2-3H3,(H,17,20).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea?
1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea has a molecular weight of 279.36 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-3-prop-2-enylurea is sourced from PubChem (CID 86862869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).