1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea

C21H26N2O2 — CID 111450476

IUPAC1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESO=C(NCc1ccc2c(c1)CCC2)NCC(CCO)c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-12-11-20(17-5-2-1-3-6-17)15-23-21(25)22-14-16-9-10-18-7-4-8-19(18)13-16/h1-3,5-6,9-10,13,20,24H,4,7-8,11-12,14-15H2,(H2,22,23,25)
InChIKeyXDEWVDMPXCFUJA-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.14
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea

1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea (PubChem CID 111450476) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea
PubChem CID111450476
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESO=C(NCc1ccc2c(c1)CCC2)NCC(CCO)c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-12-11-20(17-5-2-1-3-6-17)15-23-21(25)22-14-16-9-10-18-7-4-8-19(18)13-16/h1-3,5-6,9-10,13,20,24H,4,7-8,11-12,14-15H2,(H2,22,23,25)
InChIKeyXDEWVDMPXCFUJA-UHFFFAOYSA-N
XLogP3.14
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2-phenylbutyl)-3-[(3-methylphenyl)methyl]urea
CID 111450411
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propylurea
CID 110774865
1-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopropane-1-carboxamide
CID 115182209
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111455877
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110904230
1-(4-hydroxy-2-phenylbutyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 111450528
1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452903
N-[(2S)-4-hydroxy-2-phenylbutyl]cyclopent-3-ene-1-carboxamide
CID 97054329
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-phenoxyacetamide
CID 110780371
1-(2,6-dimethylphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452788
1-(4-hydroxy-2-phenylbutyl)-3-[2-(oxan-2-yl)ethyl]urea
CID 110019268
4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-4-phenylbutanoic acid
CID 119201393

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea (CID 111450476) is 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea is O=C(NCc1ccc2c(c1)CCC2)NCC(CCO)c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The InChIKey is XDEWVDMPXCFUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-12-11-20(17-5-2-1-3-6-17)15-23-21(25)22-14-16-9-10-18-7-4-8-19(18)13-16/h1-3,5-6,9-10,13,20,24H,4,7-8,11-12,14-15H2,(H2,22,23,25).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea?
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea has a molecular weight of 338.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(4-hydroxy-2-phenylbutyl)urea is sourced from PubChem (CID 111450476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).