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

C16H34N4O — CID 97070731

IUPAC1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCN1CCN(C)[C@@H](CNC(=O)NC(C)(C)CC(C)(C)C)C1
InChIInChI=1S/C16H34N4O/c1-15(2,3)12-16(4,5)18-14(21)17-10-13-11-19(6)8-9-20(13)7/h13H,8-12H2,1-7H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyRUSSGIBEOXMKJL-ZDUSSCGKSA-N
MW298.47 g/mol
LogP1.75
Rot. Bonds4

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

1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 97070731) has the molecular formula C16H34N4O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID97070731
Molecular FormulaC16H34N4O
Molecular Weight298.47 g/mol
Exact Mass298.27
IUPAC Name1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCN1CCN(C)[C@@H](CNC(=O)NC(C)(C)CC(C)(C)C)C1
InChIInChI=1S/C16H34N4O/c1-15(2,3)12-16(4,5)18-14(21)17-10-13-11-19(6)8-9-20(13)7/h13H,8-12H2,1-7H3,(H2,17,18,21)/t13-/m0/s1
InChIKeyRUSSGIBEOXMKJL-ZDUSSCGKSA-N
XLogP1.75
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea with MolForge

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Related Compounds

3-(dimethylamino)-N-(3,3-dimethylbutyl)piperidine-1-carboxamide
CID 72145167
1-[2-(3,5-Dimethylpiperidin-1-yl)-2-methylpropyl]-3-propan-2-ylurea
CID 60569589
3-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-1-(2,2-dimethylpropyl)-1-(2-methylpropyl)urea
CID 97082442
2Oxo-3,4,4,6-tetramethyltetrahydropyrimidin
CID 129647774
8-methyl-N-(1,1,3,3-tetramethylbutyl)octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 50955756
1-(Cyclobutylmethyl)-3-[2-[4-(dimethylamino)piperidin-1-yl]-2-methylpropyl]-1-methylurea
CID 56787685
4,4-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide
CID 71868301
1-[2-(4-Methylpentan-2-ylamino)ethyl]-1,3-diazinan-2-one
CID 20684946
1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-1,3-diazinan-2-one
CID 59677668
1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butyl]-3-methyl-1,3-diazinan-2-one
CID 59677671
4-Tert-butyl-1-propan-2-yl-1,3-diazinan-2-one
CID 59709243
N-[(2S)-4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67194151

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 97070731) is 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CN1CCN(C)[C@@H](CNC(=O)NC(C)(C)CC(C)(C)C)C1.
What is the InChIKey of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is RUSSGIBEOXMKJL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H34N4O/c1-15(2,3)12-16(4,5)18-14(21)17-10-13-11-19(6)8-9-20(13)7/h13H,8-12H2,1-7H3,(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 298.47 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 97070731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).