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

C17H24ClN5O4 — CID 120603741

IUPACN-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride
SMILESCN1CC(=O)N(CCCC(=O)Nc2ccccc2C(=O)NCCN)C1=O.Cl
InChIInChI=1S/C17H23N5O4.ClH/c1-21-11-15(24)22(17(21)26)10-4-7-14(23)20-13-6-3-2-5-12(13)16(25)19-9-8-18;/h2-3,5-6H,4,7-11,18H2,1H3,(H,19,25)(H,20,23);1H
InChIKeyORGWPUNWCPUWLS-UHFFFAOYSA-N
MW397.86 g/mol
LogP0.41
Rot. Bonds8

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

N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride (PubChem CID 120603741) has the molecular formula C17H24ClN5O4 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride
PubChem CID120603741
Molecular FormulaC17H24ClN5O4
Molecular Weight397.86 g/mol
Exact Mass397.15
IUPAC NameN-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride
SMILESCN1CC(=O)N(CCCC(=O)Nc2ccccc2C(=O)NCCN)C1=O.Cl
InChIInChI=1S/C17H23N5O4.ClH/c1-21-11-15(24)22(17(21)26)10-4-7-14(23)20-13-6-3-2-5-12(13)16(25)19-9-8-18;/h2-3,5-6H,4,7-11,18H2,1H3,(H,19,25)(H,20,23);1H
InChIKeyORGWPUNWCPUWLS-UHFFFAOYSA-N
XLogP0.41
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride (CID 120603741) is N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride is CN1CC(=O)N(CCCC(=O)Nc2ccccc2C(=O)NCCN)C1=O.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride?
The InChIKey is ORGWPUNWCPUWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4.ClH/c1-21-11-15(24)22(17(21)26)10-4-7-14(23)20-13-6-3-2-5-12(13)16(25)19-9-8-18;/h2-3,5-6H,4,7-11,18H2,1H3,(H,19,25)(H,20,23);1H.
What are the key properties of N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzamide;hydrochloride is sourced from PubChem (CID 120603741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).