1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

C19H29N3O2 — CID 111482945

IUPAC1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCc1ccccc1C(O)CNC(=O)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C19H29N3O2/c1-13-6-3-4-9-17(13)18(23)12-20-19(24)21-14-10-15-7-5-8-16(11-14)22(15)2/h3-4,6,9,14-16,18,23H,5,7-8,10-12H2,1-2H3,(H2,20,21,24)
InChIKeyIBKLSTVDYPCHLR-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.34
Rot. Bonds4

About 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (PubChem CID 111482945) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
PubChem CID111482945
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
SMILESCc1ccccc1C(O)CNC(=O)NC1CC2CCCC(C1)N2C
InChIInChI=1S/C19H29N3O2/c1-13-6-3-4-9-17(13)18(23)12-20-19(24)21-14-10-15-7-5-8-16(11-14)22(15)2/h3-4,6,9,14-16,18,23H,5,7-8,10-12H2,1-2H3,(H2,20,21,24)
InChIKeyIBKLSTVDYPCHLR-UHFFFAOYSA-N
XLogP2.34
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea with MolForge

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Related Compounds

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(3-methylbut-2-enyl)piperidin-4-yl]urea
CID 75371042
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylcyclopropyl)urea
CID 111119604
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1-prop-2-enylpiperidin-4-yl)urea
CID 111121232
2-methyl-3-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 65472991
1-cyclopentyl-N-[2-hydroxy-2-(2-methylphenyl)ethyl]pyrrole-2-carboxamide
CID 110007652
9-methyl-N-[1-(2-methylphenyl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 65472551
1-(2-cyclohexylpyrazol-3-yl)-3-[2-hydroxy-2-(2-methylphenyl)ethyl]urea
CID 111120671
1-(4-hydroxy-2-methylbutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508663
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
2-amino-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119892048
N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxane-3-carboxamide
CID 111119935
N-[2-hydroxy-2-(2-methylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 111119691

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The IUPAC name of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea (CID 111482945) is 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is Cc1ccccc1C(O)CNC(=O)NC1CC2CCCC(C1)N2C.
What is the InChIKey of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
The InChIKey is IBKLSTVDYPCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13-6-3-4-9-17(13)18(23)12-20-19(24)21-14-10-15-7-5-8-16(11-14)22(15)2/h3-4,6,9,14-16,18,23H,5,7-8,10-12H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea?
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea has a molecular weight of 331.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea is sourced from PubChem (CID 111482945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).