N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride

C22H30ClN3O3 — CID 120604424

IUPACN-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCCN.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-15(28-17-11-9-16(10-12-17)22(2,3)4)20(26)25-19-8-6-5-7-18(19)21(27)24-14-13-23;/h5-12,15H,13-14,23H2,1-4H3,(H,24,27)(H,25,26);1H
InChIKeyBPQJJTQVXBTTLY-UHFFFAOYSA-N
MW419.95 g/mol
LogP3.50
Rot. Bonds7

About N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride (PubChem CID 120604424) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
PubChem CID120604424
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC NameN-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
SMILESCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCCN.Cl
InChIInChI=1S/C22H29N3O3.ClH/c1-15(28-17-11-9-16(10-12-17)22(2,3)4)20(26)25-19-8-6-5-7-18(19)21(27)24-14-13-23;/h5-12,15H,13-14,23H2,1-4H3,(H,24,27)(H,25,26);1H
InChIKeyBPQJJTQVXBTTLY-UHFFFAOYSA-N
XLogP3.50
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[2-(3-tert-butylphenoxy)propanoylamino]benzamide
CID 120604154
N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
CID 120603874
2-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]benzamide
CID 2216687
N-(2-benzoylphenyl)-2-(4-tert-butylphenoxy)propanamide
CID 132661546
N-(2-methoxyethyl)-2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzamide
CID 9173265
2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 26076449
2-[2-(4-chlorophenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
CID 4944061
2-(2-phenoxypropanoylamino)-N-(2-phenylethyl)benzamide
CID 4939967
2-[2-(4-bromophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 132666482
N-(2-aminoethyl)-2-[2-(3-methylbutoxy)propanoylamino]benzamide
CID 120604319
2-[2-(4-chlorophenoxy)propanoylamino]-N-prop-2-enylbenzamide
CID 4944066
2-[2-(4-ethylphenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
CID 4953369

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride (CID 120604424) is N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride is CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)NCCN.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride?
The InChIKey is BPQJJTQVXBTTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.ClH/c1-15(28-17-11-9-16(10-12-17)22(2,3)4)20(26)25-19-8-6-5-7-18(19)21(27)24-14-13-23;/h5-12,15H,13-14,23H2,1-4H3,(H,24,27)(H,25,26);1H.
What are the key properties of N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride has a molecular weight of 419.95 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride is sourced from PubChem (CID 120604424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).