ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate

C22H28N4O3 — CID 109160302

IUPACethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(NCCCc3ccccc3)nc2)CC1
InChIInChI=1S/C22H28N4O3/c1-2-29-22(28)26-15-13-25(14-16-26)21(27)19-10-11-20(24-17-19)23-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3,(H,23,24)
InChIKeyFHJUKZGXIXICMX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.04
Rot. Bonds7

About ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 109160302) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID109160302
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(NCCCc3ccccc3)nc2)CC1
InChIInChI=1S/C22H28N4O3/c1-2-29-22(28)26-15-13-25(14-16-26)21(27)19-10-11-20(24-17-19)23-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3,(H,23,24)
InChIKeyFHJUKZGXIXICMX-UHFFFAOYSA-N
XLogP3.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
CID 109159554
ethyl 4-[6-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109157674
ethyl 4-[6-(2-chloroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160333
N,N-diethyl-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160732
ethyl 4-[6-(4-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160325
1-[4-[2-(3-phenylpropylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169044
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
(4-benzylpiperazin-1-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109159553
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
N-ethyl-N-phenyl-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 109160302) is ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(NCCCc3ccccc3)nc2)CC1.
What is the InChIKey of ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is FHJUKZGXIXICMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-29-22(28)26-15-13-25(14-16-26)21(27)19-10-11-20(24-17-19)23-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109160302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).