1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea

C18H28N6O — CID 94119987

IUPAC1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea
SMILESC[C@@H](NC(=O)N(CCc1ccccc1)CCN(C)C)c1nncn1C
InChIInChI=1S/C18H28N6O/c1-15(17-21-19-14-23(17)4)20-18(25)24(13-12-22(2)3)11-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,20,25)/t15-/m1/s1
InChIKeyAXDJOPTXDIBBAZ-OAHLLOKOSA-N
MW344.46 g/mol
LogP1.69
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea

1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea (PubChem CID 94119987) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea
PubChem CID94119987
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea
SMILESC[C@@H](NC(=O)N(CCc1ccccc1)CCN(C)C)c1nncn1C
InChIInChI=1S/C18H28N6O/c1-15(17-21-19-14-23(17)4)20-18(25)24(13-12-22(2)3)11-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,20,25)/t15-/m1/s1
InChIKeyAXDJOPTXDIBBAZ-OAHLLOKOSA-N
XLogP1.69
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea (CID 94119987) is 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea is C[C@@H](NC(=O)N(CCc1ccccc1)CCN(C)C)c1nncn1C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea?
The InChIKey is AXDJOPTXDIBBAZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N6O/c1-15(17-21-19-14-23(17)4)20-18(25)24(13-12-22(2)3)11-10-16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,20,25)/t15-/m1/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea?
1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea has a molecular weight of 344.46 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 94119987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).