N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride

C21H28ClN3O3 — CID 120603313

IUPACN-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride
SMILESCc1cc(C)c(C)c(OCCC(=O)Nc2ccccc2C(=O)NCCN)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-14-12-15(2)16(3)19(13-14)27-11-8-20(25)24-18-7-5-4-6-17(18)21(26)23-10-9-22;/h4-7,12-13H,8-11,22H2,1-3H3,(H,23,26)(H,24,25);1H
InChIKeyCJIDVWGSFJOAID-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.13
Rot. Bonds8

About N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride (PubChem CID 120603313) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride
PubChem CID120603313
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC NameN-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride
SMILESCc1cc(C)c(C)c(OCCC(=O)Nc2ccccc2C(=O)NCCN)c1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-14-12-15(2)16(3)19(13-14)27-11-8-20(25)24-18-7-5-4-6-17(18)21(26)23-10-9-22;/h4-7,12-13H,8-11,22H2,1-3H3,(H,23,26)(H,24,25);1H
InChIKeyCJIDVWGSFJOAID-UHFFFAOYSA-N
XLogP3.13
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[3-(2,4-dimethylphenyl)propanoylamino]benzamide;hydrochloride
CID 120604204
N-(2-aminoethyl)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzamide;hydrochloride
CID 120603417
2-[2-[3-(2,3,5-trimethylphenoxy)propanoylamino]phenyl]acetic acid
CID 119218425
N-(3-aminopropyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119405735
N-(2-acetylphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 4803683
N-(2-aminoethyl)-2-(4-ethoxybutanoylamino)benzamide
CID 107000016
N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120603923
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604396
N-[2-(2-aminoethylcarbamoyl)phenyl]-N',N'-dimethylpentanediamide
CID 120603511
N-(2-aminoethyl)-2-[[2-(butanoylamino)acetyl]amino]benzamide
CID 120603546
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride (CID 120603313) is N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride is Cc1cc(C)c(C)c(OCCC(=O)Nc2ccccc2C(=O)NCCN)c1.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride?
The InChIKey is CJIDVWGSFJOAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.ClH/c1-14-12-15(2)16(3)19(13-14)27-11-8-20(25)24-18-7-5-4-6-17(18)21(26)23-10-9-22;/h4-7,12-13H,8-11,22H2,1-3H3,(H,23,26)(H,24,25);1H.
What are the key properties of N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[3-(2,3,5-trimethylphenoxy)propanoylamino]benzamide;hydrochloride is sourced from PubChem (CID 120603313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).