methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate

C23H29NO5 — CID 142651252

IUPACmethyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO5/c1-23(2,3)29-22(26)24(16-14-21(25)27-4)19-10-12-20(13-11-19)28-17-15-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3
InChIKeyNBPVQEDEPMTWHJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.61
Rot. Bonds8

About methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate

methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate (PubChem CID 142651252) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
PubChem CID142651252
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namemethyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO5/c1-23(2,3)29-22(26)24(16-14-21(25)27-4)19-10-12-20(13-11-19)28-17-15-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3
InChIKeyNBPVQEDEPMTWHJ-UHFFFAOYSA-N
XLogP4.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
CID 140557746
methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
N-ethyl-N-phenyl-4-(2-phenylethoxy)benzamide
CID 4956291
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 5-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]-3-oxopentanoate
CID 175659628
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate?
The IUPAC name of methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate (CID 142651252) is methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate.
What is the SMILES notation for methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate?
The canonical SMILES for methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate is COC(=O)CCN(C(=O)OC(C)(C)C)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate?
The InChIKey is NBPVQEDEPMTWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-23(2,3)29-22(26)24(16-14-21(25)27-4)19-10-12-20(13-11-19)28-17-15-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3.
What are the key properties of methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate?
methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate is sourced from PubChem (CID 142651252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).