ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride

C20H30ClN5O3 — CID 70260191

IUPACethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3)CC2=O)cc1
InChIInChI=1S/C20H29N5O3.ClH/c1-2-28-19(27)14-23-9-7-16(8-10-23)24-11-12-25(18(26)13-24)17-5-3-15(4-6-17)20(21)22;/h3-6,16H,2,7-14H2,1H3,(H3,21,22);1H
InChIKeyGEVFAIKDXBXSPK-UHFFFAOYSA-N
MW423.95 g/mol
LogP1.07
Rot. Bonds6

About ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride

ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride (PubChem CID 70260191) has the molecular formula C20H30ClN5O3 and a molecular weight of 423.95 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
PubChem CID70260191
Molecular FormulaC20H30ClN5O3
Molecular Weight423.95 g/mol
Exact Mass423.20
IUPAC Nameethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3)CC2=O)cc1
InChIInChI=1S/C20H29N5O3.ClH/c1-2-28-19(27)14-23-9-7-16(8-10-23)24-11-12-25(18(26)13-24)17-5-3-15(4-6-17)20(21)22;/h3-6,16H,2,7-14H2,1H3,(H3,21,22);1H
InChIKeyGEVFAIKDXBXSPK-UHFFFAOYSA-N
XLogP1.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride (CID 70260191) is ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3)CC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The InChIKey is GEVFAIKDXBXSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.ClH/c1-2-28-19(27)14-23-9-7-16(8-10-23)24-11-12-25(18(26)13-24)17-5-3-15(4-6-17)20(21)22;/h3-6,16H,2,7-14H2,1H3,(H3,21,22);1H.
What are the key properties of ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride has a molecular weight of 423.95 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 70260191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).