ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride

C27H31ClN2O5 — CID 19882680

IUPACethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc(N)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C27H30N2O5.ClH/c1-2-32-26(30)19-34-25-16-13-22(28)18-24(25)29-27(31)21-11-14-23(15-12-21)33-17-7-6-10-20-8-4-3-5-9-20;/h3-5,8-9,11-16,18H,2,6-7,10,17,19,28H2,1H3,(H,29,31);1H
InChIKeyCHEAIYGHMAXDGH-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.29
Rot. Bonds12

About ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride

ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride (PubChem CID 19882680) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
PubChem CID19882680
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Nameethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc(N)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.Cl
InChIInChI=1S/C27H30N2O5.ClH/c1-2-32-26(30)19-34-25-16-13-22(28)18-24(25)29-27(31)21-11-14-23(15-12-21)33-17-7-6-10-20-8-4-3-5-9-20;/h3-5,8-9,11-16,18H,2,6-7,10,17,19,28H2,1H3,(H,29,31);1H
InChIKeyCHEAIYGHMAXDGH-UHFFFAOYSA-N
XLogP5.29
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106525
ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106500
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
CID 15106504
ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
CID 15106478
3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
N-(5-amino-2-methylphenyl)-4-(2-ethoxyethoxy)benzamide
CID 22291090
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
2-ethoxyethyl 2-[4-[(4-butylphenyl)carbamoyl]phenoxy]acetate
CID 7698438
N-(4-amino-2-methoxyphenyl)-4-(2-ethoxyethoxy)benzamide
CID 54852698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride (CID 19882680) is ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride is CCOC(=O)COc1ccc(N)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.Cl.
What is the InChIKey of ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride?
The InChIKey is CHEAIYGHMAXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5.ClH/c1-2-32-26(30)19-34-25-16-13-22(28)18-24(25)29-27(31)21-11-14-23(15-12-21)33-17-7-6-10-20-8-4-3-5-9-20;/h3-5,8-9,11-16,18H,2,6-7,10,17,19,28H2,1H3,(H,29,31);1H.
What are the key properties of ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride?
ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride has a molecular weight of 499.01 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 19882680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).