1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea

C19H28FN3O2 — CID 71909924

IUPAC1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea
SMILESCC(=O)N1CCC(CN(C)C(=O)NC(C)c2cc(C)c(F)c(C)c2)C1
InChIInChI=1S/C19H28FN3O2/c1-12-8-17(9-13(2)18(12)20)14(3)21-19(25)22(5)10-16-6-7-23(11-16)15(4)24/h8-9,14,16H,6-7,10-11H2,1-5H3,(H,21,25)
InChIKeyXKMICWLOIVMMOB-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.01
Rot. Bonds4

About 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea

1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea (PubChem CID 71909924) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea
PubChem CID71909924
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea
SMILESCC(=O)N1CCC(CN(C)C(=O)NC(C)c2cc(C)c(F)c(C)c2)C1
InChIInChI=1S/C19H28FN3O2/c1-12-8-17(9-13(2)18(12)20)14(3)21-19(25)22(5)10-16-6-7-23(11-16)15(4)24/h8-9,14,16H,6-7,10-11H2,1-5H3,(H,21,25)
InChIKeyXKMICWLOIVMMOB-UHFFFAOYSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea (CID 71909924) is 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea is CC(=O)N1CCC(CN(C)C(=O)NC(C)c2cc(C)c(F)c(C)c2)C1.
What is the InChIKey of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea?
The InChIKey is XKMICWLOIVMMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-12-8-17(9-13(2)18(12)20)14(3)21-19(25)22(5)10-16-6-7-23(11-16)15(4)24/h8-9,14,16H,6-7,10-11H2,1-5H3,(H,21,25).
What are the key properties of 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea?
1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea has a molecular weight of 349.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetylpyrrolidin-3-yl)methyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 71909924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).