1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride

C24H28ClN3O3 — CID 52949022

IUPAC1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
SMILESCl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C24H27N3O3.ClH/c28-22(18-30-23-9-5-2-6-10-23)17-25-16-15-19-11-13-21(14-12-19)27-24(29)26-20-7-3-1-4-8-20;/h1-14,22,25,28H,15-18H2,(H2,26,27,29);1H/t22-;/m0./s1
InChIKeyZQIQTQSFUVDFCQ-FTBISJDPSA-N
MW441.96 g/mol
LogP4.32
Rot. Bonds10

About 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride

1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride (PubChem CID 52949022) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
PubChem CID52949022
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
SMILESCl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C24H27N3O3.ClH/c28-22(18-30-23-9-5-2-6-10-23)17-25-16-15-19-11-13-21(14-12-19)27-24(29)26-20-7-3-1-4-8-20;/h1-14,22,25,28H,15-18H2,(H2,26,27,29);1H/t22-;/m0./s1
InChIKeyZQIQTQSFUVDFCQ-FTBISJDPSA-N
XLogP4.32
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.32
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

2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 21264558
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-2-oxoacetamide
CID 172970328
2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 57386357
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
CID 142676003
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride?
The IUPAC name of 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride (CID 52949022) is 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride.
What is the SMILES notation for 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride?
The canonical SMILES for 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride is Cl.O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride?
The InChIKey is ZQIQTQSFUVDFCQ-FTBISJDPSA-N. The full InChI is InChI=1S/C24H27N3O3.ClH/c28-22(18-30-23-9-5-2-6-10-23)17-25-16-15-19-11-13-21(14-12-19)27-24(29)26-20-7-3-1-4-8-20;/h1-14,22,25,28H,15-18H2,(H2,26,27,29);1H/t22-;/m0./s1.
What are the key properties of 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride?
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride is sourced from PubChem (CID 52949022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).