ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate

C20H25N5O2 — CID 118136433

IUPACethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CC(=O)OCC)cc3)CC2)nc1
InChIInChI=1S/C20H25N5O2/c1-2-27-19(26)13-15-3-6-17(7-4-15)24-9-11-25(12-10-24)18-8-5-16(14-23-18)20(21)22/h3-8,14H,2,9-13H2,1H3,(H3,21,22)
InChIKeyUHFGSFVDKFLEEE-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.80
Rot. Bonds6

About ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate

ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate (PubChem CID 118136433) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate
PubChem CID118136433
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Nameethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CC(=O)OCC)cc3)CC2)nc1
InChIInChI=1S/C20H25N5O2/c1-2-27-19(26)13-15-3-6-17(7-4-15)24-9-11-25(12-10-24)18-8-5-16(14-23-18)20(21)22/h3-8,14H,2,9-13H2,1H3,(H3,21,22)
InChIKeyUHFGSFVDKFLEEE-UHFFFAOYSA-N
XLogP1.80
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133307554
6-(4,4-diethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 63160900
6-(4,4-dimethylpiperidin-1-yl)pyridine-3-carboximidamide
CID 62937761
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
6-(4-methylpiperidin-1-yl)pyridine-3-carboximidamide
CID 24689535
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
6-(1,4-oxazepan-4-yl)pyridine-3-carboximidamide
CID 62973406
6-(8-azaspiro[4.5]decan-8-yl)pyridine-3-carboximidamide
CID 55166419
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
6-[4-[(3-acetylphenoxy)methyl]piperidin-1-yl]pyridine-3-carboximidamide
CID 118134686
ethyl 6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783852
4-[[4-(5-carbamimidoyl-2-pyridinyl)piperazine-1-carbonyl]-methylamino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate (CID 118136433) is ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate is [H]/N=C(\N)c1ccc(N2CCN(c3ccc(CC(=O)OCC)cc3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate?
The InChIKey is UHFGSFVDKFLEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-2-27-19(26)13-15-3-6-17(7-4-15)24-9-11-25(12-10-24)18-8-5-16(14-23-18)20(21)22/h3-8,14H,2,9-13H2,1H3,(H3,21,22).
What are the key properties of ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate?
ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate has a molecular weight of 367.45 g/mol, XLogP of 1.80, 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-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate is sourced from PubChem (CID 118136433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).