1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea

C20H24N2O3 — CID 111455877

IUPAC1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea
SMILESO=C(NCC(CCO)c1ccccc1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C20H24N2O3/c23-11-10-16(14-6-2-1-3-7-14)13-21-20(25)22-19-17-9-5-4-8-15(17)12-18(19)24/h1-9,16,18-19,23-24H,10-13H2,(H2,21,22,25)/t16?,18-,19+/m0/s1
InChIKeyQUYYZBCBHRJUBU-NGFYBIIMSA-N
MW340.42 g/mol
LogP2.11
Rot. Bonds6

About 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea

1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea (PubChem CID 111455877) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea
PubChem CID111455877
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea
SMILESO=C(NCC(CCO)c1ccccc1)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C20H24N2O3/c23-11-10-16(14-6-2-1-3-7-14)13-21-20(25)22-19-17-9-5-4-8-15(17)12-18(19)24/h1-9,16,18-19,23-24H,10-13H2,(H2,21,22,25)/t16?,18-,19+/m0/s1
InChIKeyQUYYZBCBHRJUBU-NGFYBIIMSA-N
XLogP2.11
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methylbutyl)urea
CID 110894408
1-[2-(diethylamino)propyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895956
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-phenylethyl)urea
CID 75266020
1-(cyclopropylmethyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895605
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-(2-methoxyphenyl)propyl]urea
CID 110923131
1-(1-cyclopropylpiperidin-4-yl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111450416
1-(4-hydroxy-2-phenylbutyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 111450418
1-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 51092805
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94176470
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110923387
1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 124736927

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea?
The IUPAC name of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea (CID 111455877) is 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea is O=C(NCC(CCO)c1ccccc1)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea?
The InChIKey is QUYYZBCBHRJUBU-NGFYBIIMSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-11-10-16(14-6-2-1-3-7-14)13-21-20(25)22-19-17-9-5-4-8-15(17)12-18(19)24/h1-9,16,18-19,23-24H,10-13H2,(H2,21,22,25)/t16?,18-,19+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea?
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea has a molecular weight of 340.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea is sourced from PubChem (CID 111455877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).