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

C14H28N6O — CID 95573499

IUPAC1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)C[C@H](CNC(=O)N[C@H](C)c1nncn1C)N(C)C
InChIInChI=1S/C14H28N6O/c1-10(2)7-12(19(4)5)8-15-14(21)17-11(3)13-18-16-9-20(13)6/h9-12H,7-8H2,1-6H3,(H2,15,17,21)/t11-,12-/m1/s1
InChIKeyXNYXREIHYFMJPY-VXGBXAGGSA-N
MW296.42 g/mol
LogP1.15
Rot. Bonds7

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

1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95573499) has the molecular formula C14H28N6O and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95573499
Molecular FormulaC14H28N6O
Molecular Weight296.42 g/mol
Exact Mass296.23
IUPAC Name1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(C)C[C@H](CNC(=O)N[C@H](C)c1nncn1C)N(C)C
InChIInChI=1S/C14H28N6O/c1-10(2)7-12(19(4)5)8-15-14(21)17-11(3)13-18-16-9-20(13)6/h9-12H,7-8H2,1-6H3,(H2,15,17,21)/t11-,12-/m1/s1
InChIKeyXNYXREIHYFMJPY-VXGBXAGGSA-N
XLogP1.15
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

2-hydroxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 66165937
1-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94030429
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084705
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
1-(2-methylpropoxy)-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 99640495
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 98752905
1-[(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 98752904
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 97089877
1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95124287
1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53499682
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95573499) is 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(C)C[C@H](CNC(=O)N[C@H](C)c1nncn1C)N(C)C.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is XNYXREIHYFMJPY-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H28N6O/c1-10(2)7-12(19(4)5)8-15-14(21)17-11(3)13-18-16-9-20(13)6/h9-12H,7-8H2,1-6H3,(H2,15,17,21)/t11-,12-/m1/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 296.42 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95573499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).