1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

C16H23ClN2O2 — CID 111505258

IUPAC1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C16H23ClN2O2/c1-16(2,7-8-20)10-18-15(21)19-14-6-3-11-9-12(17)4-5-13(11)14/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H2,18,19,21)
InChIKeyBCKLDJFMHOHJAS-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.04
Rot. Bonds5

About 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111505258) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111505258
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C16H23ClN2O2/c1-16(2,7-8-20)10-18-15(21)19-14-6-3-11-9-12(17)4-5-13(11)14/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H2,18,19,21)
InChIKeyBCKLDJFMHOHJAS-UHFFFAOYSA-N
XLogP3.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454831
2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)acetamide
CID 119300808
1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea
CID 94594424
3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-propylurea
CID 110904145
1-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxamide
CID 91645508
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 81300774
(2S)-2-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)propanamide;hydrochloride
CID 119300803
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966975
1-amino-N-(5-chloro-2,3-dihydro-1H-inden-1-yl)cyclopentane-1-carboxamide
CID 119300818
1-[(1S)-5-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-3-ethylurea
CID 125498565
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[2-[4-(difluoromethoxy)phenyl]ethyl]urea
CID 60580757
N-(5-chloro-2,3-dihydro-1H-inden-1-yl)-2-hydroxy-3-methylbenzamide
CID 155283136

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111505258) is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)NC1CCc2cc(Cl)ccc21.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is BCKLDJFMHOHJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-16(2,7-8-20)10-18-15(21)19-14-6-3-11-9-12(17)4-5-13(11)14/h4-5,9,14,20H,3,6-8,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 310.83 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111505258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).