ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate

C18H27N5O4 — CID 91079732

IUPACethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCC(=O)Nc2ccc(C(N)=NO)cc2)CC1
InChIInChI=1S/C18H27N5O4/c1-2-27-17(25)13-23-11-9-22(10-12-23)8-7-16(24)20-15-5-3-14(4-6-15)18(19)21-26/h3-6,26H,2,7-13H2,1H3,(H2,19,21)(H,20,24)
InChIKeyBCJWGIQUZFWDCL-UHFFFAOYSA-N
MW377.45 g/mol
LogP0.29
Rot. Bonds8

About ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate

ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate (PubChem CID 91079732) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
PubChem CID91079732
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Nameethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCC(=O)Nc2ccc(C(N)=NO)cc2)CC1
InChIInChI=1S/C18H27N5O4/c1-2-27-17(25)13-23-11-9-22(10-12-23)8-7-16(24)20-15-5-3-14(4-6-15)18(19)21-26/h3-6,26H,2,7-13H2,1H3,(H2,19,21)(H,20,24)
InChIKeyBCJWGIQUZFWDCL-UHFFFAOYSA-N
XLogP0.29
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate
CID 54358311
4-(3-pyrrolidin-1-ylpropanoylamino)benzamide
CID 110688218
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxyacetamide
CID 61277576
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate (CID 91079732) is ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCC(=O)Nc2ccc(C(N)=NO)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate?
The InChIKey is BCJWGIQUZFWDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-2-27-17(25)13-23-11-9-22(10-12-23)8-7-16(24)20-15-5-3-14(4-6-15)18(19)21-26/h3-6,26H,2,7-13H2,1H3,(H2,19,21)(H,20,24).
What are the key properties of ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate has a molecular weight of 377.45 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 91079732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).