1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea

C21H33N3O — CID 43813907

IUPAC1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NC2CC3CCCC(C2)N3C(C)C)cc1
InChIInChI=1S/C21H33N3O/c1-14(2)16-8-10-17(11-9-16)22-21(25)23-18-12-19-6-5-7-20(13-18)24(19)15(3)4/h8-11,14-15,18-20H,5-7,12-13H2,1-4H3,(H2,22,23,25)
InChIKeyRGKJJWOMUNWRSH-UHFFFAOYSA-N
MW343.52 g/mol
LogP4.73
Rot. Bonds4

About 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea

1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea (PubChem CID 43813907) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
PubChem CID43813907
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NC2CC3CCCC(C2)N3C(C)C)cc1
InChIInChI=1S/C21H33N3O/c1-14(2)16-8-10-17(11-9-16)22-21(25)23-18-12-19-6-5-7-20(13-18)24(19)15(3)4/h8-11,14-15,18-20H,5-7,12-13H2,1-4H3,(H2,22,23,25)
InChIKeyRGKJJWOMUNWRSH-UHFFFAOYSA-N
XLogP4.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea with MolForge

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Related Compounds

1-(4-methylphenyl)-3-[(1S,5S)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 50903525
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 1460667
1-phenyl-3-[(1S,5R)-9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461693
1-(8-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 5158438
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-[4-(1-aminoethyl)phenyl]-3-cyclobutylurea
CID 62414254
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
1-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-(4-propan-2-ylphenyl)urea
CID 56857726
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582
1-cyclobutyl-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 62414062
1-(4-cyanophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1466932

Frequently Asked Questions

What is the IUPAC name of 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea (CID 43813907) is 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NC2CC3CCCC(C2)N3C(C)C)cc1.
What is the InChIKey of 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea?
The InChIKey is RGKJJWOMUNWRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-14(2)16-8-10-17(11-9-16)22-21(25)23-18-12-19-6-5-7-20(13-18)24(19)15(3)4/h8-11,14-15,18-20H,5-7,12-13H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea?
1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea has a molecular weight of 343.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-propan-2-yl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 43813907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).