1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C16H23N5O2 — CID 94120050

IUPAC1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(OCCN(C)C(=O)N[C@@H](C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O2/c1-12-5-7-14(8-6-12)23-10-9-20(3)16(22)18-13(2)15-19-17-11-21(15)4/h5-8,11,13H,9-10H2,1-4H3,(H,18,22)/t13-/m0/s1
InChIKeyKGXUXHFUXAIHBU-ZDUSSCGKSA-N
MW317.39 g/mol
LogP1.90
Rot. Bonds6

About 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 94120050) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID94120050
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1ccc(OCCN(C)C(=O)N[C@@H](C)c2nncn2C)cc1
InChIInChI=1S/C16H23N5O2/c1-12-5-7-14(8-6-12)23-10-9-20(3)16(22)18-13(2)15-19-17-11-21(15)4/h5-8,11,13H,9-10H2,1-4H3,(H,18,22)/t13-/m0/s1
InChIKeyKGXUXHFUXAIHBU-ZDUSSCGKSA-N
XLogP1.90
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

1-[3-(4-methylphenoxy)propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95273150
1-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1-[2-(4-methylphenoxy)ethyl]urea
CID 87000120
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(4-propoxyphenyl)methyl]urea
CID 51084332
2-(4-aminophenoxy)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 62119169
1-(furan-2-ylmethyl)-1-methyl-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94120017
1-[2-[4-(cyanomethyl)phenoxy]ethyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 167846028
2-(4-methyl-N-methylsulfonylanilino)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 46999906
N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62117710
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 54869918
1-(2-methoxyethyl)-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-phenylpropyl)urea
CID 94970622
1-[2-(dimethylamino)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-(2-phenylethyl)urea
CID 94119987
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylurea
CID 86912586

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 94120050) is 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is Cc1ccc(OCCN(C)C(=O)N[C@@H](C)c2nncn2C)cc1.
What is the InChIKey of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is KGXUXHFUXAIHBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12-5-7-14(8-6-12)23-10-9-20(3)16(22)18-13(2)15-19-17-11-21(15)4/h5-8,11,13H,9-10H2,1-4H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 94120050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).