methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate

C32H35N3O5 — CID 70227478

IUPACmethyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)N(C(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C32H35N3O5/c1-34(32-33-27-14-8-9-15-29(27)40-32)20-21-39-26-18-16-23(17-19-26)22-28(31(37)38-2)35(25-12-4-3-5-13-25)30(36)24-10-6-7-11-24/h3-5,8-9,12-19,24,28H,6-7,10-11,20-22H2,1-2H3
InChIKeyITEHUAUJKUSVJK-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.65
Rot. Bonds11

About methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate (PubChem CID 70227478) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
PubChem CID70227478
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Namemethyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)N(C(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C32H35N3O5/c1-34(32-33-27-14-8-9-15-29(27)40-32)20-21-39-26-18-16-23(17-19-26)22-28(31(37)38-2)35(25-12-4-3-5-13-25)30(36)24-10-6-7-11-24/h3-5,8-9,12-19,24,28H,6-7,10-11,20-22H2,1-2H3
InChIKeyITEHUAUJKUSVJK-UHFFFAOYSA-N
XLogP5.65
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid
CID 70169603
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
CID 71021586
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 11146106
methyl (2S)-3-[4-[2-[cyclohexanecarbonyl(methyl)amino]ethoxy]phenyl]-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 11642150
2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
CID 72975980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate?
The IUPAC name of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate (CID 70227478) is methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate?
The canonical SMILES for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate is COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)N(C(=O)C1CCCC1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate?
The InChIKey is ITEHUAUJKUSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-34(32-33-27-14-8-9-15-29(27)40-32)20-21-39-26-18-16-23(17-19-26)22-28(31(37)38-2)35(25-12-4-3-5-13-25)30(36)24-10-6-7-11-24/h3-5,8-9,12-19,24,28H,6-7,10-11,20-22H2,1-2H3.
What are the key properties of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate?
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate has a molecular weight of 541.65 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate is sourced from PubChem (CID 70227478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).