methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate

C22H33N5O4 — CID 22444760

IUPACmethyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3C(=O)OC)CC2)cc1
InChIInChI=1S/C22H33N5O4/c1-3-31-20(28)15-25-9-8-19(18(14-25)22(29)30-2)27-12-10-26(11-13-27)17-6-4-16(5-7-17)21(23)24/h4-7,18-19H,3,8-15H2,1-2H3,(H3,23,24)
InChIKeyWWBISLIMRBHQEW-UHFFFAOYSA-N
MW431.54 g/mol
LogP0.52
Rot. Bonds7

About methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate

methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate (PubChem CID 22444760) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
PubChem CID22444760
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Namemethyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3C(=O)OC)CC2)cc1
InChIInChI=1S/C22H33N5O4/c1-3-31-20(28)15-25-9-8-19(18(14-25)22(29)30-2)27-12-10-26(11-13-27)17-6-4-16(5-7-17)21(23)24/h4-7,18-19H,3,8-15H2,1-2H3,(H3,23,24)
InChIKeyWWBISLIMRBHQEW-UHFFFAOYSA-N
XLogP0.52
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate?
The IUPAC name of methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate (CID 22444760) is methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate is [H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate?
The InChIKey is WWBISLIMRBHQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-3-31-20(28)15-25-9-8-19(18(14-25)22(29)30-2)27-12-10-26(11-13-27)17-6-4-16(5-7-17)21(23)24/h4-7,18-19H,3,8-15H2,1-2H3,(H3,23,24).
What are the key properties of methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate?
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate is sourced from PubChem (CID 22444760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).