[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate

C26H33ClN2O6 — CID 139547582

IUPAC[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C26H33ClN2O6/c1-5-19(15-28)24(31)33-16-34-25(32)26(3,4)35-21-9-6-18(7-10-21)12-13-29-23(30)20-8-11-22(27)17(2)14-20/h6-11,14,19H,5,12-13,15-16,28H2,1-4H3,(H,29,30)
InChIKeyUVHULBOCVUBVRS-UHFFFAOYSA-N
MW505.01 g/mol
LogP3.81
Rot. Bonds12

About [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate

[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate (PubChem CID 139547582) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate.

Molecular Properties

Compound Name[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate
PubChem CID139547582
Molecular FormulaC26H33ClN2O6
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC Name[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate
SMILESCCC(CN)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C26H33ClN2O6/c1-5-19(15-28)24(31)33-16-34-25(32)26(3,4)35-21-9-6-18(7-10-21)12-13-29-23(30)20-8-11-22(27)17(2)14-20/h6-11,14,19H,5,12-13,15-16,28H2,1-4H3,(H,29,30)
InChIKeyUVHULBOCVUBVRS-UHFFFAOYSA-N
XLogP3.81
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.01
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547520
ethyl 2-[4-[4-[2-[(3-chlorobenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoate
CID 160603000
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 139547785
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139535109
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
N-[[4-(2-aminoethyl)phenyl]methyl]-4-chloro-3-methylbenzamide
CID 115736978
2-(aminomethyl)-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115187036

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate?
The IUPAC name of [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate (CID 139547582) is [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate.
What is the SMILES notation for [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate?
The canonical SMILES for [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate is CCC(CN)C(=O)OCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate?
The InChIKey is UVHULBOCVUBVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O6/c1-5-19(15-28)24(31)33-16-34-25(32)26(3,4)35-21-9-6-18(7-10-21)12-13-29-23(30)20-8-11-22(27)17(2)14-20/h6-11,14,19H,5,12-13,15-16,28H2,1-4H3,(H,29,30).
What are the key properties of [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate?
[2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate has a molecular weight of 505.01 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(4-chloro-3-methylbenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-(aminomethyl)butanoate is sourced from PubChem (CID 139547582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).