ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate

C27H34N4O5 — CID 25465200

IUPACethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIInChI=1S/C27H34N4O5/c1-2-34-27(33)31-15-11-22(12-16-31)28-21-9-13-30(14-10-21)23-6-4-20(5-7-23)29-26(32)19-3-8-24-25(17-19)36-18-35-24/h3-8,17,21-22,28H,2,9-16,18H2,1H3,(H,29,32)
InChIKeySZDXHBXVPORXAO-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.85
Rot. Bonds6

About ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 25465200) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID25465200
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1
InChIInChI=1S/C27H34N4O5/c1-2-34-27(33)31-15-11-22(12-16-31)28-21-9-13-30(14-10-21)23-6-4-20(5-7-23)29-26(32)19-3-8-24-25(17-19)36-18-35-24/h3-8,17,21-22,28H,2,9-16,18H2,1H3,(H,29,32)
InChIKeySZDXHBXVPORXAO-UHFFFAOYSA-N
XLogP3.85
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-[4-[4-(2-pyrazol-1-ylethylamino)piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 26344393
N-[4-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]piperidin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42480111
ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109238382
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003787
ethyl 4-[[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 42425569
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043599
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-[4-(2-ethylpiperidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112985450
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate (CID 25465200) is ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is SZDXHBXVPORXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-2-34-27(33)31-15-11-22(12-16-31)28-21-9-13-30(14-10-21)23-6-4-20(5-7-23)29-26(32)19-3-8-24-25(17-19)36-18-35-24/h3-8,17,21-22,28H,2,9-16,18H2,1H3,(H,29,32).
What are the key properties of ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25465200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).