ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate

C27H34BrN5O5 — CID 59506261

IUPACethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(OC3CCN(CC(=O)OCC)CC3)c(Br)c2)cc1
InChIInChI=1S/C27H34BrN5O5/c1-3-37-26(36)16-33-12-10-21(11-13-33)38-23-9-6-19(14-22(23)28)17(2)31-24(34)15-25(35)32-20-7-4-18(5-8-20)27(29)30/h4-9,14,17,21H,3,10-13,15-16H2,1-2H3,(H3,29,30)(H,31,34)(H,32,35)
InChIKeyMHDVKRHGAZCXJD-UHFFFAOYSA-N
MW588.50 g/mol
LogP3.35
Rot. Bonds11

About ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate

ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate (PubChem CID 59506261) has the molecular formula C27H34BrN5O5 and a molecular weight of 588.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate
PubChem CID59506261
Molecular FormulaC27H34BrN5O5
Molecular Weight588.50 g/mol
Exact Mass587.17
IUPAC Nameethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(OC3CCN(CC(=O)OCC)CC3)c(Br)c2)cc1
InChIInChI=1S/C27H34BrN5O5/c1-3-37-26(36)16-33-12-10-21(11-13-33)38-23-9-6-19(14-22(23)28)17(2)31-24(34)15-25(35)32-20-7-4-18(5-8-20)27(29)30/h4-9,14,17,21H,3,10-13,15-16H2,1-2H3,(H3,29,30)(H,31,34)(H,32,35)
InChIKeyMHDVKRHGAZCXJD-UHFFFAOYSA-N
XLogP3.35
TPSA146.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate with MolForge

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Related Compounds

ethyl 4-[4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]-2-(trifluoromethyl)phenoxy]butanoate
CID 59506164
N'-[1-[3-bromo-4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide;2,2,2-trifluoroacetic acid
CID 159814552
acetic acid;N'-[(1S)-1-[3-bromo-4-(2-phenylmorpholin-4-yl)sulfanylphenyl]ethyl]-N-(4-carbamimidoylphenyl)propanediamide
CID 143740590
N-(4-carbamimidoylphenyl)-N'-[1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506134
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506151
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 82799029
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506214
cyclohexyl 2-[4-[3-(4-carbamimidoylanilino)-3-oxopropyl]piperidin-1-yl]acetate
CID 21198542
N-(4-carbamimidoylphenyl)-N'-[1-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)phenyl]ethyl]propanediamide
CID 59506236
5-[2-bromo-4-[1-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-3-oxopropanoyl]amino]ethyl]phenoxy]pyridine-3-carboxylic acid
CID 87165749
ethyl 2-[4-[3-[4-(N'-decoxycarbonylcarbamimidoyl)anilino]-3-oxopropyl]piperidin-1-yl]acetate
CID 54358311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate (CID 59506261) is ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate is [H]/N=C(\N)c1ccc(NC(=O)CC(=O)NC(C)c2ccc(OC3CCN(CC(=O)OCC)CC3)c(Br)c2)cc1.
What is the InChIKey of ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate?
The InChIKey is MHDVKRHGAZCXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O5/c1-3-37-26(36)16-33-12-10-21(11-13-33)38-23-9-6-19(14-22(23)28)17(2)31-24(34)15-25(35)32-20-7-4-18(5-8-20)27(29)30/h4-9,14,17,21H,3,10-13,15-16H2,1-2H3,(H3,29,30)(H,31,34)(H,32,35).
What are the key properties of ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate?
ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate has a molecular weight of 588.50 g/mol, XLogP of 3.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-bromo-4-[1-[[3-(4-carbamimidoylanilino)-3-oxopropanoyl]amino]ethyl]phenoxy]piperidin-1-yl]acetate is sourced from PubChem (CID 59506261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).