1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea

C16H27N3O3 — CID 129396080

IUPAC1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1
InChIInChI=1S/C16H27N3O3/c1-4-9-17-16(21)19-13-5-7-15(8-6-13)22-11-14(20)10-18-12(2)3/h5-8,12,14,18,20H,4,9-11H2,1-3H3,(H2,17,19,21)/t14-/m1/s1
InChIKeyPDFJIOYMUYVQRK-CQSZACIVSA-N
MW309.41 g/mol
LogP1.96
Rot. Bonds9

About 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea

1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea (PubChem CID 129396080) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
PubChem CID129396080
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1
InChIInChI=1S/C16H27N3O3/c1-4-9-17-16(21)19-13-5-7-15(8-6-13)22-11-14(20)10-18-12(2)3/h5-8,12,14,18,20H,4,9-11H2,1-3H3,(H2,17,19,21)/t14-/m1/s1
InChIKeyPDFJIOYMUYVQRK-CQSZACIVSA-N
XLogP1.96
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
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
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-N-pentylbenzamide
CID 14853054
(E)-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-(123I)iodobut-3-enamide
CID 11015178
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[4-(2-aminoethoxy)phenyl]-3-propylurea
CID 43175658
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea (CID 129396080) is 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea?
The InChIKey is PDFJIOYMUYVQRK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-4-9-17-16(21)19-13-5-7-15(8-6-13)22-11-14(20)10-18-12(2)3/h5-8,12,14,18,20H,4,9-11H2,1-3H3,(H2,17,19,21)/t14-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea?
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea has a molecular weight of 309.41 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea is sourced from PubChem (CID 129396080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).