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

C17H32N6O — CID 95124287

IUPAC1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC1CCN([C@@H](CNC(=O)N[C@H](C)c2nncn2C)C(C)C)CC1
InChIInChI=1S/C17H32N6O/c1-12(2)15(23-8-6-13(3)7-9-23)10-18-17(24)20-14(4)16-21-19-11-22(16)5/h11-15H,6-10H2,1-5H3,(H2,18,20,24)/t14-,15+/m1/s1
InChIKeyFHUUZYGAYSCVLI-CABCVRRESA-N
MW336.48 g/mol
LogP1.93
Rot. Bonds6

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

1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95124287) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95124287
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC1CCN([C@@H](CNC(=O)N[C@H](C)c2nncn2C)C(C)C)CC1
InChIInChI=1S/C17H32N6O/c1-12(2)15(23-8-6-13(3)7-9-23)10-18-17(24)20-14(4)16-21-19-11-22(16)5/h11-15H,6-10H2,1-5H3,(H2,18,20,24)/t14-,15+/m1/s1
InChIKeyFHUUZYGAYSCVLI-CABCVRRESA-N
XLogP1.93
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53499682
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-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94030429
1-[(2R)-2-(dimethylamino)-4-methylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95573499
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 95134046
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97089880
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
2-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]acetamide
CID 119849844
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 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) is 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC1CCN([C@@H](CNC(=O)N[C@H](C)c2nncn2C)C(C)C)CC1.
What is the InChIKey of 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is FHUUZYGAYSCVLI-CABCVRRESA-N. The full InChI is InChI=1S/C17H32N6O/c1-12(2)15(23-8-6-13(3)7-9-23)10-18-17(24)20-14(4)16-21-19-11-22(16)5/h11-15H,6-10H2,1-5H3,(H2,18,20,24)/t14-,15+/m1/s1.
What are the key properties of 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 336.48 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95124287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).