3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C20H27N3O2 — CID 647431

IUPAC3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C20H27N3O2/c1-13-5-2-3-8-18(13)22-20(25)23-16-6-4-7-17(23)12-15(11-16)21-19(24)14-9-10-14/h2-3,5,8,14-17H,4,6-7,9-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyVBBKLNNSYRUJNY-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.44
Rot. Bonds3

About 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 647431) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID647431
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2
InChIInChI=1S/C20H27N3O2/c1-13-5-2-3-8-18(13)22-20(25)23-16-6-4-7-17(23)12-15(11-16)21-19(24)14-9-10-14/h2-3,5,8,14-17H,4,6-7,9-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyVBBKLNNSYRUJNY-UHFFFAOYSA-N
XLogP3.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 647431) is 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2.
What is the InChIKey of 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is VBBKLNNSYRUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-5-2-3-8-18(13)22-20(25)23-16-6-4-7-17(23)12-15(11-16)21-19(24)14-9-10-14/h2-3,5,8,14-17H,4,6-7,9-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylamino)-N-(2-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).