(2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone

C16H19N3O — CID 68831188

IUPAC(2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone
SMILESNc1cc(-n2cccc2)ccc1C(=O)N1CCCCC1
InChIInChI=1S/C16H19N3O/c17-15-12-13(18-8-4-5-9-18)6-7-14(15)16(20)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11,17H2
InChIKeyXAFQXRRLFSVKMJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.69
Rot. Bonds2

About (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone

(2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone (PubChem CID 68831188) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone
PubChem CID68831188
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone
SMILESNc1cc(-n2cccc2)ccc1C(=O)N1CCCCC1
InChIInChI=1S/C16H19N3O/c17-15-12-13(18-8-4-5-9-18)6-7-14(15)16(20)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11,17H2
InChIKeyXAFQXRRLFSVKMJ-UHFFFAOYSA-N
XLogP2.69
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
(2-amino-4-fluorophenyl)-(azocan-1-yl)methanone
CID 55139020
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
(4-pyrrol-1-ylphenyl)-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108547486
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
N-(3-pyrrol-1-ylphenyl)azocane-1-carboxamide
CID 56584263
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
(2-amino-1-methylpyrrol-3-yl)-piperidin-1-ylmethanone
CID 117213585

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone (CID 68831188) is (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone is Nc1cc(-n2cccc2)ccc1C(=O)N1CCCCC1.
What is the InChIKey of (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone?
The InChIKey is XAFQXRRLFSVKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c17-15-12-13(18-8-4-5-9-18)6-7-14(15)16(20)19-10-2-1-3-11-19/h4-9,12H,1-3,10-11,17H2.
What are the key properties of (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone?
(2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone has a molecular weight of 269.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-pyrrol-1-ylphenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 68831188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).