1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea

C14H29N3O2 — CID 118857149

IUPAC1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea
SMILESC[C@H]1CC(NC(=O)NC(C)(C)C)[C@H](O)[C@@H](N(C)C)C1
InChIInChI=1S/C14H29N3O2/c1-9-7-10(12(18)11(8-9)17(5)6)15-13(19)16-14(2,3)4/h9-12,18H,7-8H2,1-6H3,(H2,15,16,19)/t9-,10?,11-,12-/m0/s1
InChIKeyWOOODIZOEQORIE-XHGCHNAGSA-N
MW271.40 g/mol
LogP1.17
Rot. Bonds2

About 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea

1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea (PubChem CID 118857149) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea
PubChem CID118857149
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea
SMILESC[C@H]1CC(NC(=O)NC(C)(C)C)[C@H](O)[C@@H](N(C)C)C1
InChIInChI=1S/C14H29N3O2/c1-9-7-10(12(18)11(8-9)17(5)6)15-13(19)16-14(2,3)4/h9-12,18H,7-8H2,1-6H3,(H2,15,16,19)/t9-,10?,11-,12-/m0/s1
InChIKeyWOOODIZOEQORIE-XHGCHNAGSA-N
XLogP1.17
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-(2,3-dimethylcyclohexyl)urea
CID 115569990
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CID 63329745
1-(2-aminocyclopentyl)-3-tert-butylurea
CID 63251704
1-tert-butyl-3-cyclobutylurea
CID 17217146
2-methyl-2-[(2-methylcyclopropyl)carbamoylamino]propanoic acid
CID 62408052
1-(azetidin-3-yl)-3-tert-butylurea
CID 66186075
1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
CID 115585906
1-tert-butyl-3-(1-methyl-2,6-dioxopiperidin-3-yl)urea
CID 116656521
1-tert-butyl-3-(3-ethoxycyclobutyl)urea
CID 105411107
1-tert-butyl-3-[(3-hydroxycyclobutyl)methyl]urea
CID 66005658
1-tert-butyl-3-(4-oxocyclohexyl)urea
CID 43652951
1-tert-butyl-3-(oxolan-3-yl)urea
CID 115755738

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea (CID 118857149) is 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea is C[C@H]1CC(NC(=O)NC(C)(C)C)[C@H](O)[C@@H](N(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea?
The InChIKey is WOOODIZOEQORIE-XHGCHNAGSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-9-7-10(12(18)11(8-9)17(5)6)15-13(19)16-14(2,3)4/h9-12,18H,7-8H2,1-6H3,(H2,15,16,19)/t9-,10?,11-,12-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea?
1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea has a molecular weight of 271.40 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea is sourced from PubChem (CID 118857149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).