1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea

C20H33N3O4 — CID 102207671

IUPAC1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea
SMILESCC(C)(CO)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H33N3O4/c1-20(2,14-24)21-12-17(25)13-27-18-10-8-16(9-11-18)23-19(26)22-15-6-4-3-5-7-15/h8-11,15,17,21,24-25H,3-7,12-14H2,1-2H3,(H2,22,23,26)/t17-/m1/s1
InChIKeyZPLDUFBMUBRKDR-QGZVFWFLSA-N
MW379.50 g/mol
LogP2.24
Rot. Bonds9

About 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea

1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea (PubChem CID 102207671) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea
PubChem CID102207671
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea
SMILESCC(C)(CO)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C20H33N3O4/c1-20(2,14-24)21-12-17(25)13-27-18-10-8-16(9-11-18)23-19(26)22-15-6-4-3-5-7-15/h8-11,15,17,21,24-25H,3-7,12-14H2,1-2H3,(H2,22,23,26)/t17-/m1/s1
InChIKeyZPLDUFBMUBRKDR-QGZVFWFLSA-N
XLogP2.24
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
CID 3032075
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea
CID 3044556
1-cycloheptyl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47033897
1-cyclopentyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 110774513
1-cyclopentyl-3-(4-propoxyphenyl)urea
CID 110774502
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
2-[4-(cyclopentylcarbamoylamino)phenoxy]acetic acid
CID 63772718
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea (CID 102207671) is 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea is CC(C)(CO)NC[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea?
The InChIKey is ZPLDUFBMUBRKDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-20(2,14-24)21-12-17(25)13-27-18-10-8-16(9-11-18)23-19(26)22-15-6-4-3-5-7-15/h8-11,15,17,21,24-25H,3-7,12-14H2,1-2H3,(H2,22,23,26)/t17-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea?
1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea has a molecular weight of 379.50 g/mol, XLogP of 2.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea is sourced from PubChem (CID 102207671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).