2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid

C28H33NO6 — CID 22048394

IUPAC2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid
SMILESCCOc1cc(C(Cc2ccccc2)N(CC(OC)OC)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C28H33NO6/c1-4-34-26-18-23(15-16-25(26)35-20-22-13-9-6-10-14-22)24(17-21-11-7-5-8-12-21)29(28(30)31)19-27(32-2)33-3/h5-16,18,24,27H,4,17,19-20H2,1-3H3,(H,30,31)
InChIKeyQJPNSIUZOVLKRU-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.55
Rot. Bonds13

About 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid

2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid (PubChem CID 22048394) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid
PubChem CID22048394
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid
SMILESCCOc1cc(C(Cc2ccccc2)N(CC(OC)OC)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C28H33NO6/c1-4-34-26-18-23(15-16-25(26)35-20-22-13-9-6-10-14-22)24(17-21-11-7-5-8-12-21)29(28(30)31)19-27(32-2)33-3/h5-16,18,24,27H,4,17,19-20H2,1-3H3,(H,30,31)
InChIKeyQJPNSIUZOVLKRU-UHFFFAOYSA-N
XLogP5.55
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic 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

ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate
CID 21034898
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
CID 54602378
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
2-aminoethyl-[(3-methoxy-4-phenylmethoxyphenyl)-phenylmethyl]carbamic acid
CID 69394219
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171230009
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid?
The IUPAC name of 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid (CID 22048394) is 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid.
What is the SMILES notation for 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid?
The canonical SMILES for 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid is CCOc1cc(C(Cc2ccccc2)N(CC(OC)OC)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid?
The InChIKey is QJPNSIUZOVLKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-4-34-26-18-23(15-16-25(26)35-20-22-13-9-6-10-14-22)24(17-21-11-7-5-8-12-21)29(28(30)31)19-27(32-2)33-3/h5-16,18,24,27H,4,17,19-20H2,1-3H3,(H,30,31).
What are the key properties of 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid?
2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid has a molecular weight of 479.57 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 22048394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).