1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea

C14H22IN3O3 — CID 129396067

IUPAC1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(I)c1
InChIInChI=1S/C14H22IN3O3/c1-9(2)17-7-11(19)8-21-13-5-4-10(6-12(13)15)18-14(20)16-3/h4-6,9,11,17,19H,7-8H2,1-3H3,(H2,16,18,20)/t11-/m0/s1
InChIKeyPXZUXTVSLKPNFG-NSHDSACASA-N
MW407.25 g/mol
LogP1.78
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea

1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea (PubChem CID 129396067) has the molecular formula C14H22IN3O3 and a molecular weight of 407.25 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea
PubChem CID129396067
Molecular FormulaC14H22IN3O3
Molecular Weight407.25 g/mol
Exact Mass407.07
IUPAC Name1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(I)c1
InChIInChI=1S/C14H22IN3O3/c1-9(2)17-7-11(19)8-21-13-5-4-10(6-12(13)15)18-14(20)16-3/h4-6,9,11,17,19H,7-8H2,1-3H3,(H2,16,18,20)/t11-/m0/s1
InChIKeyPXZUXTVSLKPNFG-NSHDSACASA-N
XLogP1.78
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
CID 70510770
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
CID 129396080
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide
CID 70450416
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-2-ylacetamide
CID 70449999
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-[5-amino-2-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 125483290
1-[5-fluoro-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 20561425
1-[5-amino-2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 165343405
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenol;N-methylformamide
CID 21397689

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea (CID 129396067) is 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea is CNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(I)c1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea?
The InChIKey is PXZUXTVSLKPNFG-NSHDSACASA-N. The full InChI is InChI=1S/C14H22IN3O3/c1-9(2)17-7-11(19)8-21-13-5-4-10(6-12(13)15)18-14(20)16-3/h4-6,9,11,17,19H,7-8H2,1-3H3,(H2,16,18,20)/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea?
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea has a molecular weight of 407.25 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea is sourced from PubChem (CID 129396067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).