1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea

C20H35N3O3 — CID 129396089

IUPAC1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1
InChIInChI=1S/C20H35N3O3/c1-5-6-7-8-13-21-19(25)23-16-9-11-18(12-10-16)26-15-17(24)14-22-20(2,3)4/h9-12,17,22,24H,5-8,13-15H2,1-4H3,(H2,21,23,25)/t17-/m0/s1
InChIKeyAYVRAACTBZAOSN-KRWDZBQOSA-N
MW365.52 g/mol
LogP3.52
Rot. Bonds11

About 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea

1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea (PubChem CID 129396089) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea.

Molecular Properties

Compound Name1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
PubChem CID129396089
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
SMILESCCCCCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1
InChIInChI=1S/C20H35N3O3/c1-5-6-7-8-13-21-19(25)23-16-9-11-18(12-10-16)26-15-17(24)14-22-20(2,3)4/h9-12,17,22,24H,5-8,13-15H2,1-4H3,(H2,21,23,25)/t17-/m0/s1
InChIKeyAYVRAACTBZAOSN-KRWDZBQOSA-N
XLogP3.52
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
CID 129396080
1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 90523657
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
1-hexyl-3-[4-[4-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]piperidin-1-yl]sulfonylphenyl]urea
CID 10230922
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
CID 159473669

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea?
The IUPAC name of 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea (CID 129396089) is 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea.
What is the SMILES notation for 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea?
The canonical SMILES for 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea is CCCCCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea?
The InChIKey is AYVRAACTBZAOSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-5-6-7-8-13-21-19(25)23-16-9-11-18(12-10-16)26-15-17(24)14-22-20(2,3)4/h9-12,17,22,24H,5-8,13-15H2,1-4H3,(H2,21,23,25)/t17-/m0/s1.
What are the key properties of 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea?
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea has a molecular weight of 365.52 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea is sourced from PubChem (CID 129396089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).