1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea

C18H20IN5O3 — CID 70683109

IUPAC1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(I)nc1
InChIInChI=1S/C18H20IN5O3/c19-17-6-5-14(10-23-17)24-18(26)22-8-7-21-11-15(25)12-27-16-4-2-1-3-13(16)9-20/h1-6,10,15,21,25H,7-8,11-12H2,(H2,22,24,26)/t15-/m0/s1
InChIKeyURUALXCCJRUDGI-HNNXBMFYSA-N
MW481.29 g/mol
LogP1.71
Rot. Bonds9

About 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea

1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea (PubChem CID 70683109) has the molecular formula C18H20IN5O3 and a molecular weight of 481.29 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea
PubChem CID70683109
Molecular FormulaC18H20IN5O3
Molecular Weight481.29 g/mol
Exact Mass481.06
IUPAC Name1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea
SMILESN#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(I)nc1
InChIInChI=1S/C18H20IN5O3/c19-17-6-5-14(10-23-17)24-18(26)22-8-7-21-11-15(25)12-27-16-4-2-1-3-13(16)9-20/h1-6,10,15,21,25H,7-8,11-12H2,(H2,22,24,26)/t15-/m0/s1
InChIKeyURUALXCCJRUDGI-HNNXBMFYSA-N
XLogP1.71
TPSA119.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-1H-indole-2-carboxamide
CID 13064081
2-[2-hydroxy-3-(3-methylsulfonylpropylamino)propoxy]benzonitrile
CID 61020873
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea?
The IUPAC name of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea (CID 70683109) is 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea?
The canonical SMILES for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea is N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(I)nc1.
What is the InChIKey of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea?
The InChIKey is URUALXCCJRUDGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20IN5O3/c19-17-6-5-14(10-23-17)24-18(26)22-8-7-21-11-15(25)12-27-16-4-2-1-3-13(16)9-20/h1-6,10,15,21,25H,7-8,11-12H2,(H2,22,24,26)/t15-/m0/s1.
What are the key properties of 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea?
1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea has a molecular weight of 481.29 g/mol, XLogP of 1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-(6-iodo-3-pyridinyl)urea is sourced from PubChem (CID 70683109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).