3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea

C17H36N4O — CID 97082442

IUPAC3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)(C)C)C(=O)NC[C@H]1CN(C)CCN1C
InChIInChI=1S/C17H36N4O/c1-14(2)11-21(13-17(3,4)5)16(22)18-10-15-12-19(6)8-9-20(15)7/h14-15H,8-13H2,1-7H3,(H,18,22)/t15-/m0/s1
InChIKeyYSFQFJDYBIFEEL-HNNXBMFYSA-N
MW312.50 g/mol
LogP1.95
Rot. Bonds5

About 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea

3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea (PubChem CID 97082442) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea
PubChem CID97082442
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)(C)C)C(=O)NC[C@H]1CN(C)CCN1C
InChIInChI=1S/C17H36N4O/c1-14(2)11-21(13-17(3,4)5)16(22)18-10-15-12-19(6)8-9-20(15)7/h14-15H,8-13H2,1-7H3,(H,18,22)/t15-/m0/s1
InChIKeyYSFQFJDYBIFEEL-HNNXBMFYSA-N
XLogP1.95
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N''-(1,4-Piperazinediyldi-3,1-propanediyl)dibutylurea
CID 96937
Urea, N,N''-(1,4-piperazinediyldi-3,1-propanediyl)bis(N'-ethyl-
CID 3043227
1-[2-(Piperazin-1-yl)ethyl]-3-(propan-2-yl)urea
CID 43600356
3-methyl-N-(propan-2-yl)piperazine-1-carboxamide
CID 53933480
1-(2-Methylcyclopropyl)-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 72139463
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 97070731
1-Methyl-3-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 13778976
N,N,3-Trimethylpiperazine-1-carboxamide
CID 14090595
4-(3-methylbutyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17183858
N-cyclopropyl-4-(2-methylpropyl)piperazine-1-carboxamide
CID 17184972
4-(2-methylpropyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17184973
N-propan-2-yl-4-propylpiperazine-1-carboxamide
CID 17185062

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea?
The IUPAC name of 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea (CID 97082442) is 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea?
The canonical SMILES for 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea is CC(C)CN(CC(C)(C)C)C(=O)NC[C@H]1CN(C)CCN1C.
What is the InChIKey of 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea?
The InChIKey is YSFQFJDYBIFEEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-14(2)11-21(13-17(3,4)5)16(22)18-10-15-12-19(6)8-9-20(15)7/h14-15H,8-13H2,1-7H3,(H,18,22)/t15-/m0/s1.
What are the key properties of 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea?
3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea has a molecular weight of 312.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea is sourced from PubChem (CID 97082442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).