3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea

C21H28FN3O2 — CID 94585461

IUPAC3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
SMILESCOc1cccc([C@@H](CNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)N(C)C)c1
InChIInChI=1S/C21H28FN3O2/c1-15(16-9-11-18(22)12-10-16)25(4)21(26)23-14-20(24(2)3)17-7-6-8-19(13-17)27-5/h6-13,15,20H,14H2,1-5H3,(H,23,26)/t15-,20+/m0/s1
InChIKeyDTFYVCJYJONCRC-MGPUTAFESA-N
MW373.47 g/mol
LogP3.84
Rot. Bonds7

About 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea

3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea (PubChem CID 94585461) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
PubChem CID94585461
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
SMILESCOc1cccc([C@@H](CNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)N(C)C)c1
InChIInChI=1S/C21H28FN3O2/c1-15(16-9-11-18(22)12-10-16)25(4)21(26)23-14-20(24(2)3)17-7-6-8-19(13-17)27-5/h6-13,15,20H,14H2,1-5H3,(H,23,26)/t15-,20+/m0/s1
InChIKeyDTFYVCJYJONCRC-MGPUTAFESA-N
XLogP3.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea with MolForge

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Related Compounds

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 95268454
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79203822
N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-6-fluoro-2,3-dihydroindole-1-carboxamide
CID 52796514
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 51186682
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(3-methylphenoxy)propanamide
CID 55361997
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 55527106
2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 119830994
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2,3-dimethoxybenzamide
CID 45001541
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51291088

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea (CID 94585461) is 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea is COc1cccc([C@@H](CNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)N(C)C)c1.
What is the InChIKey of 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is DTFYVCJYJONCRC-MGPUTAFESA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-15(16-9-11-18(22)12-10-16)25(4)21(26)23-14-20(24(2)3)17-7-6-8-19(13-17)27-5/h6-13,15,20H,14H2,1-5H3,(H,23,26)/t15-,20+/m0/s1.
What are the key properties of 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 373.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 94585461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).