1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

C19H28N3O+ — CID 7403273

IUPAC1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(C)c1)C2
InChIInChI=1S/C19H27N3O/c1-3-10-22-17-8-5-9-18(22)13-16(12-17)21-19(23)20-15-7-4-6-14(2)11-15/h3-4,6-7,11,16-18H,1,5,8-10,12-13H2,2H3,(H2,20,21,23)/p+1/t16?,17-,18+
InChIKeyCCAUCUKOORTNBN-AYHJJNSGSA-O
MW314.45 g/mol
LogP2.27
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea

1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (PubChem CID 7403273) has the molecular formula C19H28N3O+ and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
PubChem CID7403273
Molecular FormulaC19H28N3O+
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC Name1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
SMILESC=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(C)c1)C2
InChIInChI=1S/C19H27N3O/c1-3-10-22-17-8-5-9-18(22)13-16(12-17)21-19(23)20-15-7-4-6-14(2)11-15/h3-4,6-7,11,16-18H,1,5,8-10,12-13H2,2H3,(H2,20,21,23)/p+1/t16?,17-,18+
InChIKeyCCAUCUKOORTNBN-AYHJJNSGSA-O
XLogP2.27
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902311
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7399849
1-[(1R,5R)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937989
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50937858
1-(2-fluorophenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 11902309
1-cyclopropyl-3-(3-methylphenyl)urea
CID 841579
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-[(1R,5R)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7403457
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177
1-(3-chlorophenyl)-3-[(1R,5S)-8-cyclopentyl-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7399714

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea (CID 7403273) is 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is C=CC[NH+]1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(C)c1)C2.
What is the InChIKey of 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
The InChIKey is CCAUCUKOORTNBN-AYHJJNSGSA-O. The full InChI is InChI=1S/C19H27N3O/c1-3-10-22-17-8-5-9-18(22)13-16(12-17)21-19(23)20-15-7-4-6-14(2)11-15/h3-4,6-7,11,16-18H,1,5,8-10,12-13H2,2H3,(H2,20,21,23)/p+1/t16?,17-,18+.
What are the key properties of 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea?
1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea has a molecular weight of 314.45 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(1R,5S)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]urea is sourced from PubChem (CID 7403273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).