ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate

C33H46N6O4 — CID 20755746

IUPACethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)N/C(N)=N/CC2CCCC(CNC(=O)C(Cc3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C33H46N6O4/c1-2-43-33(42)39-18-16-28(17-19-39)37-32(41)38-31(34)36-23-26-13-9-12-25(20-26)22-35-30(40)29(27-14-7-4-8-15-27)21-24-10-5-3-6-11-24/h3-8,10-11,14-15,25-26,28-29H,2,9,12-13,16-23H2,1H3,(H,35,40)(H4,34,36,37,38,41)
InChIKeyRSVNASLWNPNZDM-UHFFFAOYSA-N
MW590.77 g/mol
LogP4.17
Rot. Bonds10

About ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate

ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 20755746) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID20755746
Molecular FormulaC33H46N6O4
Molecular Weight590.77 g/mol
Exact Mass590.36
IUPAC Nameethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)N/C(N)=N/CC2CCCC(CNC(=O)C(Cc3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C33H46N6O4/c1-2-43-33(42)39-18-16-28(17-19-39)37-32(41)38-31(34)36-23-26-13-9-12-25(20-26)22-35-30(40)29(27-14-7-4-8-15-27)21-24-10-5-3-6-11-24/h3-8,10-11,14-15,25-26,28-29H,2,9,12-13,16-23H2,1H3,(H,35,40)(H4,34,36,37,38,41)
InChIKeyRSVNASLWNPNZDM-UHFFFAOYSA-N
XLogP4.17
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.77
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[[3-[[[amino-(2-piperidin-1-ylethylcarbamoylamino)methylidene]amino]methyl]cyclohexyl]methyl]-2,3-diphenylpropanamide
CID 20755713
ethyl 4-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoylamino]piperidine-1-carboxylate
CID 60547220
ethyl 4-[[2-(1,2-diphenylethylamino)acetyl]amino]piperidine-1-carboxylate
CID 78818038
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111813543
ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110004826
ethyl 4-(3-phenylbutylcarbamoylamino)piperidine-1-carboxylate
CID 60614184
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111802010
ethyl 4-[[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111066036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate (CID 20755746) is ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)N/C(N)=N/CC2CCCC(CNC(=O)C(Cc3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is RSVNASLWNPNZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-2-43-33(42)39-18-16-28(17-19-39)37-32(41)38-31(34)36-23-26-13-9-12-25(20-26)22-35-30(40)29(27-14-7-4-8-15-27)21-24-10-5-3-6-11-24/h3-8,10-11,14-15,25-26,28-29H,2,9,12-13,16-23H2,1H3,(H,35,40)(H4,34,36,37,38,41).
What are the key properties of ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 590.77 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[3-[(2,3-diphenylpropanoylamino)methyl]cyclohexyl]methyl]carbamimidoyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 20755746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).