3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid

C20H31NO5 — CID 23132714

IUPAC3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid
SMILESCCCCCCCNC(=O)COc1ccc(CC(C)(OC)C(=O)O)cc1
InChIInChI=1S/C20H31NO5/c1-4-5-6-7-8-13-21-18(22)15-26-17-11-9-16(10-12-17)14-20(2,25-3)19(23)24/h9-12H,4-8,13-15H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXJNFCWVFOIWXAQ-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.18
Rot. Bonds13

About 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid

3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid (PubChem CID 23132714) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid
PubChem CID23132714
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid
SMILESCCCCCCCNC(=O)COc1ccc(CC(C)(OC)C(=O)O)cc1
InChIInChI=1S/C20H31NO5/c1-4-5-6-7-8-13-21-18(22)15-26-17-11-9-16(10-12-17)14-20(2,25-3)19(23)24/h9-12H,4-8,13-15H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXJNFCWVFOIWXAQ-UHFFFAOYSA-N
XLogP3.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hexadecyl-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093175
4-[2-(butylamino)-2-oxoethoxy]benzoic acid
CID 22645381
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
2-[[4-[2-(hexylamino)-2-oxoethoxy]phenyl]methyl]-3-methyloxirane-2-carboxylic acid
CID 163866583
N-butyl-2-(4-propoxyphenoxy)acetamide
CID 112775304
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
4-[2-(butylcarbamoylamino)-2-oxoethoxy]benzoic acid
CID 43214758

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid (CID 23132714) is 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid is CCCCCCCNC(=O)COc1ccc(CC(C)(OC)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid?
The InChIKey is XJNFCWVFOIWXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-5-6-7-8-13-21-18(22)15-26-17-11-9-16(10-12-17)14-20(2,25-3)19(23)24/h9-12H,4-8,13-15H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid?
3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid has a molecular weight of 365.47 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 23132714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).