N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride

C17H25Cl2N5O2 — CID 119505500

IUPACN-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
SMILESCCNCCNC(=O)c1cccc(NC(=O)CCn2ccnc2)c1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-2-18-7-8-20-17(24)14-4-3-5-15(12-14)21-16(23)6-10-22-11-9-19-13-22;;/h3-5,9,11-13,18H,2,6-8,10H2,1H3,(H,20,24)(H,21,23);2*1H
InChIKeyAVFZHMHJVFVXBO-UHFFFAOYSA-N
MW402.33 g/mol
LogP2.09
Rot. Bonds9

About N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride

N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride (PubChem CID 119505500) has the molecular formula C17H25Cl2N5O2 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
PubChem CID119505500
Molecular FormulaC17H25Cl2N5O2
Molecular Weight402.33 g/mol
Exact Mass401.14
IUPAC NameN-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
SMILESCCNCCNC(=O)c1cccc(NC(=O)CCn2ccnc2)c1.Cl.Cl
InChIInChI=1S/C17H23N5O2.2ClH/c1-2-18-7-8-20-17(24)14-4-3-5-15(12-14)21-16(23)6-10-22-11-9-19-13-22;;/h3-5,9,11-13,18H,2,6-8,10H2,1H3,(H,20,24)(H,21,23);2*1H
InChIKeyAVFZHMHJVFVXBO-UHFFFAOYSA-N
XLogP2.09
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 56562204
3-(3-imidazol-1-ylpropanoylamino)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391382
3-(3-imidazol-1-ylpropanoylamino)-N-(2-piperidin-3-ylethyl)benzamide;dihydrochloride
CID 119555811
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
3-(3-imidazol-1-ylpropanoylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 47557809
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride (CID 119505500) is N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride is CCNCCNC(=O)c1cccc(NC(=O)CCn2ccnc2)c1.Cl.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
The InChIKey is AVFZHMHJVFVXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2ClH/c1-2-18-7-8-20-17(24)14-4-3-5-15(12-14)21-16(23)6-10-22-11-9-19-13-22;;/h3-5,9,11-13,18H,2,6-8,10H2,1H3,(H,20,24)(H,21,23);2*1H.
What are the key properties of N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride?
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride has a molecular weight of 402.33 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride is sourced from PubChem (CID 119505500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).