N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride

C17H28ClN3O2 — CID 119712810

IUPACN,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)CCCNC)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-4-20(5-2)17(22)15-10-8-14(9-11-15)13-19-16(21)7-6-12-18-3;/h8-11,18H,4-7,12-13H2,1-3H3,(H,19,21);1H
InChIKeyQTAJNOZQQBYTFI-UHFFFAOYSA-N
MW341.88 g/mol
LogP2.21
Rot. Bonds9

About N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride

N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride (PubChem CID 119712810) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride
PubChem CID119712810
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC NameN,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)CCCNC)cc1.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-4-20(5-2)17(22)15-10-8-14(9-11-15)13-19-16(21)7-6-12-18-3;/h8-11,18H,4-7,12-13H2,1-3H3,(H,19,21);1H
InChIKeyQTAJNOZQQBYTFI-UHFFFAOYSA-N
XLogP2.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-[[4-(N-ethylanilino)phenyl]methyl]-4-(methylamino)butanamide
CID 119805510
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901607
4-[(3-aminobutanoylamino)methyl]-N,N-diethylbenzamide
CID 119712847
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
N-[2-(4-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119675755
4-[[[(2S)-2-aminopropanoyl]amino]methyl]-N,N-diethylbenzamide
CID 119283561
N,N-diethyl-4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 34827481
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride?
The IUPAC name of N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride (CID 119712810) is N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride is CCN(CC)C(=O)c1ccc(CNC(=O)CCCNC)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride?
The InChIKey is QTAJNOZQQBYTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-4-20(5-2)17(22)15-10-8-14(9-11-15)13-19-16(21)7-6-12-18-3;/h8-11,18H,4-7,12-13H2,1-3H3,(H,19,21);1H.
What are the key properties of N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride?
N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride is sourced from PubChem (CID 119712810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).