1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea

C17H23N3O3 — CID 100659359

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
SMILESC[C@@H](O)CN(C(=O)Nc1cccc(-n2cccc2)c1)[C@@H](C)CO
InChIInChI=1S/C17H23N3O3/c1-13(12-21)20(11-14(2)22)17(23)18-15-6-5-7-16(10-15)19-8-3-4-9-19/h3-10,13-14,21-22H,11-12H2,1-2H3,(H,18,23)/t13-,14+/m0/s1
InChIKeyLCGPPEQITRJPLG-UONOGXRCSA-N
MW317.39 g/mol
LogP2.07
Rot. Bonds6

About 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea

1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea (PubChem CID 100659359) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
PubChem CID100659359
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
SMILESC[C@@H](O)CN(C(=O)Nc1cccc(-n2cccc2)c1)[C@@H](C)CO
InChIInChI=1S/C17H23N3O3/c1-13(12-21)20(11-14(2)22)17(23)18-15-6-5-7-16(10-15)19-8-3-4-9-19/h3-10,13-14,21-22H,11-12H2,1-2H3,(H,18,23)/t13-,14+/m0/s1
InChIKeyLCGPPEQITRJPLG-UONOGXRCSA-N
XLogP2.07
TPSA77.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 100659373
(2S)-2-methoxy-N-(3-pyrrol-1-ylphenyl)propanamide
CID 95287186
3-oxo-N-(3-pyrrol-1-ylphenyl)butanamide
CID 61248263
5-amino-N-(3-pyrrol-1-ylphenyl)hexanamide
CID 82852468
3-(1,2-dihydroacenaphthylen-5-yl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
CID 99828874
3-(2-fluoro-5-pyrrol-1-ylphenyl)-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010393
3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
CID 99829957
N-propan-2-yl-3-pyrrol-1-ylaniline
CID 43733059
1-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56505146
1,1-bis(2-methylpropyl)-3-(4-pyrrol-1-ylphenyl)urea
CID 108886840
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 99830646

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea (CID 100659359) is 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea is C[C@@H](O)CN(C(=O)Nc1cccc(-n2cccc2)c1)[C@@H](C)CO.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea?
The InChIKey is LCGPPEQITRJPLG-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13(12-21)20(11-14(2)22)17(23)18-15-6-5-7-16(10-15)19-8-3-4-9-19/h3-10,13-14,21-22H,11-12H2,1-2H3,(H,18,23)/t13-,14+/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea?
1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea has a molecular weight of 317.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 100659359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).