2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone

C18H27N3O — CID 119891341

IUPAC2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
SMILESNc1ccc(CC(=O)N2CCCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C18H27N3O/c19-16-7-5-15(6-8-16)14-18(22)21-12-3-4-17(9-13-21)20-10-1-2-11-20/h5-8,17H,1-4,9-14,19H2
InChIKeyLKCJWIHTLAEMKX-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.29
Rot. Bonds3

About 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone

2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone (PubChem CID 119891341) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
PubChem CID119891341
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
SMILESNc1ccc(CC(=O)N2CCCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C18H27N3O/c19-16-7-5-15(6-8-16)14-18(22)21-12-3-4-17(9-13-21)20-10-1-2-11-20/h5-8,17H,1-4,9-14,19H2
InChIKeyLKCJWIHTLAEMKX-UHFFFAOYSA-N
XLogP2.29
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
oxalic acid;2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 2912760
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
2-[4-(aminomethyl)phenyl]-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63591390
2-(5-amino-2-pyridinyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 120641372
N-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119702473
1-(4-cyclopentylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110708885
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]acetamide
CID 60964094
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-chlorophenyl)-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]ethanone
CID 99928537

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone (CID 119891341) is 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone is Nc1ccc(CC(=O)N2CCCC(N3CCCC3)CC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone?
The InChIKey is LKCJWIHTLAEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c19-16-7-5-15(6-8-16)14-18(22)21-12-3-4-17(9-13-21)20-10-1-2-11-20/h5-8,17H,1-4,9-14,19H2.
What are the key properties of 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone?
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone has a molecular weight of 301.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone is sourced from PubChem (CID 119891341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).