1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea

C18H29N3O3 — CID 14853124

IUPAC1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C)c1
InChIInChI=1S/C18H29N3O3/c1-6-9-19-17(23)21-14-7-8-16(13(2)10-14)24-12-15(22)11-20-18(3,4)5/h6-8,10,15,20,22H,1,9,11-12H2,2-5H3,(H2,19,21,23)
InChIKeyQSPRBYWGLZPEGG-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.43
Rot. Bonds8

About 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea

1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea (PubChem CID 14853124) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea
PubChem CID14853124
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C)c1
InChIInChI=1S/C18H29N3O3/c1-6-9-19-17(23)21-14-7-8-16(13(2)10-14)24-12-15(22)11-20-18(3,4)5/h6-8,10,15,20,22H,1,9,11-12H2,2-5H3,(H2,19,21,23)
InChIKeyQSPRBYWGLZPEGG-UHFFFAOYSA-N
XLogP2.43
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 12799317
1-(4-ethoxy-3-methylphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120649
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
1-(3-methylphenyl)-3-[4-(prop-2-enylcarbamoylamino)phenyl]urea
CID 36517218
1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea?
The IUPAC name of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea (CID 14853124) is 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea is C=CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C)c1.
What is the InChIKey of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea?
The InChIKey is QSPRBYWGLZPEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-6-9-19-17(23)21-14-7-8-16(13(2)10-14)24-12-15(22)11-20-18(3,4)5/h6-8,10,15,20,22H,1,9,11-12H2,2-5H3,(H2,19,21,23).
What are the key properties of 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea?
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea has a molecular weight of 335.45 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea is sourced from PubChem (CID 14853124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).