methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate

C16H25NO3 — CID 82351403

IUPACmethyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
SMILESCCOc1ccc(CC(CC(=O)OC)NC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-5-20-15-8-6-13(7-9-15)10-14(17-12(2)3)11-16(18)19-4/h6-9,12,14,17H,5,10-11H2,1-4H3
InChIKeyOMIPSISNDVYPTN-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.56
Rot. Bonds8

About methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate

methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate (PubChem CID 82351403) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
PubChem CID82351403
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
SMILESCCOc1ccc(CC(CC(=O)OC)NC(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-5-20-15-8-6-13(7-9-15)10-14(17-12(2)3)11-16(18)19-4/h6-9,12,14,17H,5,10-11H2,1-4H3
InChIKeyOMIPSISNDVYPTN-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoic acid
CID 82350676
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
methyl 3-(4-ethoxyphenoxy)butanoate
CID 43535934
methyl 3-(butan-2-ylamino)-4-(4-chlorophenyl)butanoate
CID 82351285
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(propan-2-ylamino)butanoate
CID 82351467
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-chloro-4-(4-propoxyphenyl)butanoate
CID 82352059
methyl 3-(butan-2-ylamino)-4-(2,3-dihydro-1H-inden-5-yl)butanoate
CID 82351461
methyl 2-(4-ethoxy-N-methylanilino)acetate
CID 115232761
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
CID 167813974
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate (CID 82351403) is methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate is CCOc1ccc(CC(CC(=O)OC)NC(C)C)cc1.
What is the InChIKey of methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate?
The InChIKey is OMIPSISNDVYPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-20-15-8-6-13(7-9-15)10-14(17-12(2)3)11-16(18)19-4/h6-9,12,14,17H,5,10-11H2,1-4H3.
What are the key properties of methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate?
methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate is sourced from PubChem (CID 82351403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).