(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C20H23N3O — CID 119635435

IUPAC(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H23N3O/c24-20(23-13-12-16-10-11-17(14-23)21-16)18-8-4-5-9-19(18)22-15-6-2-1-3-7-15/h1-9,16-17,21-22H,10-14H2
InChIKeyUHHIFEMQDNUYSI-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.40
Rot. Bonds3

About (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119635435) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119635435
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESO=C(c1ccccc1Nc1ccccc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H23N3O/c24-20(23-13-12-16-10-11-17(14-23)21-16)18-8-4-5-9-19(18)22-15-6-2-1-3-7-15/h1-9,16-17,21-22H,10-14H2
InChIKeyUHHIFEMQDNUYSI-UHFFFAOYSA-N
XLogP3.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(4-methoxyanilino)phenyl]methanone
CID 119635753
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(3-methoxyanilino)phenyl]methanone;dihydrochloride
CID 119635311
(4-aminopiperidin-1-yl)-(2-anilinophenyl)methanone
CID 119373306
N-[1-(2-anilinobenzoyl)pyrrolidin-3-yl]acetamide
CID 154864837
N-[2-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]thiophene-2-carboxamide
CID 119636218
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(2-anilinophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488243
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
(3S)-1-(2-anilinobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 27745492

Frequently Asked Questions

What is the IUPAC name of (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119635435) is (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is O=C(c1ccccc1Nc1ccccc1)N1CCC2CCC(C1)N2.
What is the InChIKey of (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is UHHIFEMQDNUYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c24-20(23-13-12-16-10-11-17(14-23)21-16)18-8-4-5-9-19(18)22-15-6-2-1-3-7-15/h1-9,16-17,21-22H,10-14H2.
What are the key properties of (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119635435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).