ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate

C28H38N4O3 — CID 42425569

IUPACethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C28H38N4O3/c1-2-35-28(34)32-20-16-25(17-21-32)29-24-14-18-31(19-15-24)26-11-9-23(10-12-26)30-27(33)13-8-22-6-4-3-5-7-22/h3-7,9-12,24-25,29H,2,8,13-21H2,1H3,(H,30,33)
InChIKeyKREOAHYQEVDQHO-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.44
Rot. Bonds8

About ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 42425569) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID42425569
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nameethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C28H38N4O3/c1-2-35-28(34)32-20-16-25(17-21-32)29-24-14-18-31(19-15-24)26-11-9-23(10-12-26)30-27(33)13-8-22-6-4-3-5-7-22/h3-7,9-12,24-25,29H,2,8,13-21H2,1H3,(H,30,33)
InChIKeyKREOAHYQEVDQHO-UHFFFAOYSA-N
XLogP4.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[4-[4-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]phenyl]-3-phenylpropanamide
CID 26354265
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
3-phenyl-N-[4-[4-(2-thiophen-2-ylethylamino)piperidin-1-yl]phenyl]propanamide
CID 26402333
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 25465200
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
N-[4-(4-benzylpiperidin-1-yl)phenyl]butanamide
CID 112985401
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
N-[4-(4-methoxypiperidin-1-yl)phenyl]-3-(3-methylphenyl)propanamide
CID 90595766
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(2-phenylethylamino)acetamide
CID 108999945
N-[4-[4-(1,4-dioxan-2-ylmethylamino)piperidin-1-yl]phenyl]-3-phenylpropanamide
CID 45177864

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate (CID 42425569) is ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is KREOAHYQEVDQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-2-35-28(34)32-20-16-25(17-21-32)29-24-14-18-31(19-15-24)26-11-9-23(10-12-26)30-27(33)13-8-22-6-4-3-5-7-22/h3-7,9-12,24-25,29H,2,8,13-21H2,1H3,(H,30,33).
What are the key properties of ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 42425569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).