N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C23H30N2O5 — CID 55654201

IUPACN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)C(NC(=O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H30N2O5/c1-15(2)22(25-21(27)12-16-8-6-5-7-9-16)23(28)24-14-19(26)18-13-17(29-3)10-11-20(18)30-4/h5-11,13,15,19,22,26H,12,14H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyPDJQZFPQOSKWSR-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.24
Rot. Bonds10

About N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 55654201) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID55654201
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCOc1ccc(OC)c(C(O)CNC(=O)C(NC(=O)Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C23H30N2O5/c1-15(2)22(25-21(27)12-16-8-6-5-7-9-16)23(28)24-14-19(26)18-13-17(29-3)10-11-20(18)30-4/h5-11,13,15,19,22,26H,12,14H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyPDJQZFPQOSKWSR-UHFFFAOYSA-N
XLogP2.24
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]propanamide;hydrochloride
CID 119287235
2-bromo-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide
CID 139669776
N-[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 112511023
3-methyl-N-[2-(methylamino)propyl]-2-[(2-phenylacetyl)amino]butanamide
CID 120829738
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide;2,3-dihydroxybutanedioic acid
CID 138544619
N-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylcyclopropane-1-carboxamide
CID 95382656
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methoxy-5-phenylthiophene-2-carboxamide
CID 55853551
N-(2-amino-2-phenylethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119527674
1-[(2R)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-pyridin-2-ylurea
CID 95129792
1-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 119719575
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 55654201) is N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is COc1ccc(OC)c(C(O)CNC(=O)C(NC(=O)Cc2ccccc2)C(C)C)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is PDJQZFPQOSKWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)22(25-21(27)12-16-8-6-5-7-9-16)23(28)24-14-19(26)18-13-17(29-3)10-11-20(18)30-4/h5-11,13,15,19,22,26H,12,14H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 414.50 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 55654201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).