(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

C20H23ClN4O3 — CID 119637991

IUPAC(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H22N4O3.ClH/c25-20(23-11-10-16-7-8-17(13-23)21-16)14-6-9-18(19(12-14)24(26)27)22-15-4-2-1-3-5-15;/h1-6,9,12,16-17,21-22H,7-8,10-11,13H2;1H
InChIKeyYJHNTKVGLLLLIU-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.73
Rot. Bonds4

About (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119637991) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119637991
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H22N4O3.ClH/c25-20(23-11-10-16-7-8-17(13-23)21-16)14-6-9-18(19(12-14)24(26)27)22-15-4-2-1-3-5-15;/h1-6,9,12,16-17,21-22H,7-8,10-11,13H2;1H
InChIKeyYJHNTKVGLLLLIU-UHFFFAOYSA-N
XLogP3.73
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
(2-anilinophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635435
4-anilino-3-nitrobenzoic acid
CID 3824366
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
(4-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 39633776
4-anilino-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-nitrobenzamide
CID 25343813

Frequently Asked Questions

What is the IUPAC name of (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119637991) is (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC2CCC(C1)N2.
What is the InChIKey of (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is YJHNTKVGLLLLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c25-20(23-11-10-16-7-8-17(13-23)21-16)14-6-9-18(19(12-14)24(26)27)22-15-4-2-1-3-5-15;/h1-6,9,12,16-17,21-22H,7-8,10-11,13H2;1H.
What are the key properties of (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119637991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).