1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea

C20H33N3O3 — CID 3032075

IUPAC1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
SMILESCC(C)(C)NCC(O)COc1cccc(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-7-10-16(12-18)23-19(25)22-15-8-5-4-6-9-15/h7,10-12,15,17,21,24H,4-6,8-9,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyLKJIRFDSRUUAKE-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.27
Rot. Bonds7

About 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea

1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea (PubChem CID 3032075) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
PubChem CID3032075
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea
SMILESCC(C)(C)NCC(O)COc1cccc(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-7-10-16(12-18)23-19(25)22-15-8-5-4-6-9-15/h7,10-12,15,17,21,24H,4-6,8-9,13-14H2,1-3H3,(H2,22,23,25)
InChIKeyLKJIRFDSRUUAKE-UHFFFAOYSA-N
XLogP3.27
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea
CID 102207671
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
1-cyclohexyl-3-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]urea
CID 126437318
[3-(cyclododecylcarbamoylamino)phenyl] acetate
CID 108865173
[3-(cycloheptylcarbamoylamino)phenyl] acetate
CID 108865301
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexyl-1-methylurea
CID 3044556
N-[3-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetamide
CID 103160504
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
2-(3-acetamidophenoxy)-N-(cyclohexylcarbamoyl)acetamide
CID 7698272
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea (CID 3032075) is 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea is CC(C)(C)NCC(O)COc1cccc(NC(=O)NC2CCCCC2)c1.
What is the InChIKey of 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea?
The InChIKey is LKJIRFDSRUUAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-7-10-16(12-18)23-19(25)22-15-8-5-4-6-9-15/h7,10-12,15,17,21,24H,4-6,8-9,13-14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea?
1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea has a molecular weight of 363.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 3032075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).