N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride

C20H24ClN5O3 — CID 120604115

IUPACN-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride
SMILESCl.NCCNC(=O)c1ccccc1NC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H23N5O3.ClH/c21-10-11-22-19(27)14-5-1-2-6-15(14)23-18(26)7-3-4-13-8-9-16-17(12-13)25-20(28)24-16;/h1-2,5-6,8-9,12H,3-4,7,10-11,21H2,(H,22,27)(H,23,26)(H2,24,25,28);1H
InChIKeyJZYUISVBQPAXIY-UHFFFAOYSA-N
MW417.90 g/mol
LogP1.93
Rot. Bonds8

About N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride (PubChem CID 120604115) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride
PubChem CID120604115
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC NameN-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride
SMILESCl.NCCNC(=O)c1ccccc1NC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H23N5O3.ClH/c21-10-11-22-19(27)14-5-1-2-6-15(14)23-18(26)7-3-4-13-8-9-16-17(12-13)25-20(28)24-16;/h1-2,5-6,8-9,12H,3-4,7,10-11,21H2,(H,22,27)(H,23,26)(H2,24,25,28);1H
InChIKeyJZYUISVBQPAXIY-UHFFFAOYSA-N
XLogP1.93
TPSA132.87 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-difluorophenyl)phenyl]-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 167760177
N-(2-aminoethyl)-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 82496271
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009
3-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]propanoic acid
CID 119350958
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-[3-(2,4-dimethylphenyl)propanoylamino]benzamide;hydrochloride
CID 120604204
N-[2-(2-aminoethylcarbamoyl)phenyl]-N',N'-dimethylpentanediamide
CID 120603511
N-(2-aminoethyl)-2-(4-ethoxybutanoylamino)benzamide
CID 107000016
N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604472
N-(2-aminoethyl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]benzamide;hydrochloride
CID 120604454
N-(2-aminoethyl)-2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604396
N-(2-aminoethyl)-2-[3-(4-ethoxyphenyl)propanoylamino]benzamide
CID 120603849

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride (CID 120604115) is N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride is Cl.NCCNC(=O)c1ccccc1NC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride?
The InChIKey is JZYUISVBQPAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.ClH/c21-10-11-22-19(27)14-5-1-2-6-15(14)23-18(26)7-3-4-13-8-9-16-17(12-13)25-20(28)24-16;/h1-2,5-6,8-9,12H,3-4,7,10-11,21H2,(H,22,27)(H,23,26)(H2,24,25,28);1H.
What are the key properties of N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride has a molecular weight of 417.90 g/mol, XLogP of 1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoylamino]benzamide;hydrochloride is sourced from PubChem (CID 120604115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).