3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea

C18H36N4O2 — CID 97223836

IUPAC3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
SMILESC[C@@H]1CCC[C@H](C)C1NC(=O)N(C)C[C@H](O)CN1CCN(C)CC1
InChIInChI=1S/C18H36N4O2/c1-14-6-5-7-15(2)17(14)19-18(24)21(4)12-16(23)13-22-10-8-20(3)9-11-22/h14-17,23H,5-13H2,1-4H3,(H,19,24)/t14-,15+,16-,17?/m0/s1
InChIKeyBBYZWCPNMCNWEE-TVXGVJEUSA-N
MW340.51 g/mol
LogP1.06
Rot. Bonds5

About 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea

3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea (PubChem CID 97223836) has the molecular formula C18H36N4O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
PubChem CID97223836
Molecular FormulaC18H36N4O2
Molecular Weight340.51 g/mol
Exact Mass340.28
IUPAC Name3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
SMILESC[C@@H]1CCC[C@H](C)C1NC(=O)N(C)C[C@H](O)CN1CCN(C)CC1
InChIInChI=1S/C18H36N4O2/c1-14-6-5-7-15(2)17(14)19-18(24)21(4)12-16(23)13-22-10-8-20(3)9-11-22/h14-17,23H,5-13H2,1-4H3,(H,19,24)/t14-,15+,16-,17?/m0/s1
InChIKeyBBYZWCPNMCNWEE-TVXGVJEUSA-N
XLogP1.06
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea with MolForge

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Related Compounds

N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylcyclohexanecarboxamide
CID 111695301
N-cyclopropyl-2-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]acetamide
CID 111105801
3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636392
3-[2-(dimethylamino)phenyl]-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636394
1-cyano-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylcyclopentane-1-carboxamide
CID 111695343
3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 122004955
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2,5-trimethylfuran-3-carboxamide
CID 111695242
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,3-dimethylpiperidine-3-carboxamide;hydrochloride
CID 110012447
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2,4-trimethylbenzamide
CID 111695266
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpyridine-2-carboxamide
CID 111695265
4-[ethyl(methyl)amino]-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylbenzamide
CID 111695269
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N,2-dimethyl-2-(4-methylphenyl)propanamide
CID 111695353

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea (CID 97223836) is 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea is C[C@@H]1CCC[C@H](C)C1NC(=O)N(C)C[C@H](O)CN1CCN(C)CC1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
The InChIKey is BBYZWCPNMCNWEE-TVXGVJEUSA-N. The full InChI is InChI=1S/C18H36N4O2/c1-14-6-5-7-15(2)17(14)19-18(24)21(4)12-16(23)13-22-10-8-20(3)9-11-22/h14-17,23H,5-13H2,1-4H3,(H,19,24)/t14-,15+,16-,17?/m0/s1.
What are the key properties of 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea?
3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea has a molecular weight of 340.51 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylcyclohexyl]-1-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea is sourced from PubChem (CID 97223836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).