butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate

C29H36N2O8 — CID 15435568

IUPACbutyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)CCC(=O)c2ccc(OCC(=O)OCCCC)c(OCC(=O)OCCCC)c2)cc1
InChIInChI=1S/C29H36N2O8/c1-3-5-15-36-27(34)18-38-25-14-11-22(17-26(25)39-19-28(35)37-16-6-4-2)24(33)13-12-23(32)20-7-9-21(10-8-20)29(30)31/h7-11,14,17H,3-6,12-13,15-16,18-19H2,1-2H3,(H3,30,31)
InChIKeyPXURJHLRBWKXOX-UHFFFAOYSA-N
MW540.61 g/mol
LogP4.26
Rot. Bonds18

About butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate

butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate (PubChem CID 15435568) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate
PubChem CID15435568
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Namebutyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)CCC(=O)c2ccc(OCC(=O)OCCCC)c(OCC(=O)OCCCC)c2)cc1
InChIInChI=1S/C29H36N2O8/c1-3-5-15-36-27(34)18-38-25-14-11-22(17-26(25)39-19-28(35)37-16-6-4-2)24(33)13-12-23(32)20-7-9-21(10-8-20)29(30)31/h7-11,14,17H,3-6,12-13,15-16,18-19H2,1-2H3,(H3,30,31)
InChIKeyPXURJHLRBWKXOX-UHFFFAOYSA-N
XLogP4.26
TPSA155.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 157126908
4-hexanoylbenzenecarboximidamide
CID 57228852
4-butoxybenzenecarboximidamide
CID 3015454
4-octoxybenzenecarboximidamide
CID 3302492
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
ethyl 2-[4-[2-(6-carbamimidoyl-3-oxo-1H-isoindol-2-yl)acetyl]-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 11466124
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate?
The IUPAC name of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate (CID 15435568) is butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate?
The canonical SMILES for butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate is [H]/N=C(\N)c1ccc(C(=O)CCC(=O)c2ccc(OCC(=O)OCCCC)c(OCC(=O)OCCCC)c2)cc1.
What is the InChIKey of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate?
The InChIKey is PXURJHLRBWKXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-3-5-15-36-27(34)18-38-25-14-11-22(17-26(25)39-19-28(35)37-16-6-4-2)24(33)13-12-23(32)20-7-9-21(10-8-20)29(30)31/h7-11,14,17H,3-6,12-13,15-16,18-19H2,1-2H3,(H3,30,31).
What are the key properties of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate?
butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate has a molecular weight of 540.61 g/mol, XLogP of 4.26, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate is sourced from PubChem (CID 15435568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).