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

C22H34ClN5O4 — CID 22444759

IUPACmethyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3C(=O)OC)CC2)cc1
InChIInChI=1S/C22H33N5O4.ClH/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);1H
InChIKeyVNVZVTPCDXYJAO-UHFFFAOYSA-N
MW468.00 g/mol
LogP0.94
Rot. Bonds7

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

methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride (PubChem CID 22444759) has the molecular formula C22H34ClN5O4 and a molecular weight of 468.00 g/mol. Its IUPAC name is methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
PubChem CID22444759
Molecular FormulaC22H34ClN5O4
Molecular Weight468.00 g/mol
Exact Mass467.23
IUPAC Namemethyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3C(=O)OC)CC2)cc1
InChIInChI=1S/C22H33N5O4.ClH/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);1H
InChIKeyVNVZVTPCDXYJAO-UHFFFAOYSA-N
XLogP0.94
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 50.94
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'}

Analyze methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 22444760
ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 139707149
ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 70260191
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
CID 67690311
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate
CID 139707147
tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate
CID 139707161
methyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]-2-thiophen-3-ylacetate
CID 54179796
ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate
CID 118136433
propan-2-yl 3-[[2-[4-(4-carbamimidoylphenyl)piperazin-1-yl]acetyl]amino]propanoate;trihydrochloride
CID 19391302

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;hydrochloride?
The IUPAC name of methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride (CID 22444759) is methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is VNVZVTPCDXYJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4.ClH/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);1H.
What are the key properties of methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride?
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 0.94, 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;hydrochloride is sourced from PubChem (CID 22444759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).