[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

C18H27NO4 — CID 42682347

IUPAC[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1OC)C1CC1
InChIInChI=1S/C18H27NO4/c1-3-6-18(21)23-13-16(20)12-19(15-9-10-15)11-14-7-4-5-8-17(14)22-2/h4-5,7-8,15-16,20H,3,6,9-13H2,1-2H3
InChIKeyPKEWEIUAGYXOHF-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.36
Rot. Bonds10

About [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 42682347) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID42682347
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1OC)C1CC1
InChIInChI=1S/C18H27NO4/c1-3-6-18(21)23-13-16(20)12-19(15-9-10-15)11-14-7-4-5-8-17(14)22-2/h4-5,7-8,15-16,20H,3,6,9-13H2,1-2H3
InChIKeyPKEWEIUAGYXOHF-UHFFFAOYSA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-3-[cyclopropyl(thiophen-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 93147255
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
1-(2-chlorophenoxy)-3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 112840259
1-(4-chlorophenoxy)-3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 46007702
[(2R)-3-[cyclopropyl-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 7226447
ethyl N-cyclopropyl-N-[(2-methoxyphenyl)methyl]carbamate
CID 61068925
2-amino-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]butanamide
CID 54872454
(2R)-2-amino-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 54995705
[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 42843136
1-[2-(aminomethyl)phenoxy]-3-[cyclopropyl(ethyl)amino]propan-2-ol
CID 43263892
N-(2-bromoethyl)-N-[(2-methoxyphenyl)methyl]cyclopropanamine
CID 80666884
1-[cyclobutyl(methyl)amino]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 111488960

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 42682347) is [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1OC)C1CC1.
What is the InChIKey of [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is PKEWEIUAGYXOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-6-18(21)23-13-16(20)12-19(15-9-10-15)11-14-7-4-5-8-17(14)22-2/h4-5,7-8,15-16,20H,3,6,9-13H2,1-2H3.
What are the key properties of [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 321.42 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42682347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).