1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone

C18H28N4O — CID 142931755

IUPAC1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)C2CCN(c3ccc(N)cc3)C2)CC1
InChIInChI=1S/C18H28N4O/c1-14(23)21-10-7-16(8-11-21)20(2)18-9-12-22(13-18)17-5-3-15(19)4-6-17/h3-6,16,18H,7-13,19H2,1-2H3
InChIKeyNTUPEFOUMMDFIR-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.79
Rot. Bonds3

About 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone

1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone (PubChem CID 142931755) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone
PubChem CID142931755
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)C2CCN(c3ccc(N)cc3)C2)CC1
InChIInChI=1S/C18H28N4O/c1-14(23)21-10-7-16(8-11-21)20(2)18-9-12-22(13-18)17-5-3-15(19)4-6-17/h3-6,16,18H,7-13,19H2,1-2H3
InChIKeyNTUPEFOUMMDFIR-UHFFFAOYSA-N
XLogP1.79
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone (CID 142931755) is 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N(C)C2CCN(c3ccc(N)cc3)C2)CC1.
What is the InChIKey of 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone?
The InChIKey is NTUPEFOUMMDFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(23)21-10-7-16(8-11-21)20(2)18-9-12-22(13-18)17-5-3-15(19)4-6-17/h3-6,16,18H,7-13,19H2,1-2H3.
What are the key properties of 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone?
1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-aminophenyl)pyrrolidin-3-yl]-methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 142931755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).