N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride

C17H30Cl2N4O2 — CID 119867704

IUPACN-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride
SMILESCNCCCC(=O)NCc1cccc(C(=O)NCCN(C)C)c1.Cl.Cl
InChIInChI=1S/C17H28N4O2.2ClH/c1-18-9-5-8-16(22)20-13-14-6-4-7-15(12-14)17(23)19-10-11-21(2)3;;/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,19,23)(H,20,22);2*1H
InChIKeyKPXKUPMBMYHVNT-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.44
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride

N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride (PubChem CID 119867704) has the molecular formula C17H30Cl2N4O2 and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride
PubChem CID119867704
Molecular FormulaC17H30Cl2N4O2
Molecular Weight393.36 g/mol
Exact Mass392.17
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride
SMILESCNCCCC(=O)NCc1cccc(C(=O)NCCN(C)C)c1.Cl.Cl
InChIInChI=1S/C17H28N4O2.2ClH/c1-18-9-5-8-16(22)20-13-14-6-4-7-15(12-14)17(23)19-10-11-21(2)3;;/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,19,23)(H,20,22);2*1H
InChIKeyKPXKUPMBMYHVNT-UHFFFAOYSA-N
XLogP1.44
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
3-[(4-aminopentanoylamino)methyl]-N-[2-(dimethylamino)ethyl]benzamide;dihydrochloride
CID 120565109
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;dihydrochloride
CID 119867722
N-[2-(dimethylamino)ethyl]-3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]benzamide
CID 119041522
N-[2-(dimethylamino)ethyl]-3-[[(N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 110935106
3-[[4-(methylamino)butanoylamino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 119751881
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-4-(methylamino)butanamide
CID 60841312
N-[2-(dimethylamino)ethyl]-3-[[(3-propan-2-yloxyphenyl)methylcarbamoylamino]methyl]benzamide
CID 86884508
N-[(3-ethoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119714458
3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111240007
N-[(3-cyanophenyl)methyl]-4-(methylamino)butanamide
CID 54936460

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride (CID 119867704) is N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride is CNCCCC(=O)NCc1cccc(C(=O)NCCN(C)C)c1.Cl.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride?
The InChIKey is KPXKUPMBMYHVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.2ClH/c1-18-9-5-8-16(22)20-13-14-6-4-7-15(12-14)17(23)19-10-11-21(2)3;;/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,19,23)(H,20,22);2*1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride?
N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 1.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[4-(methylamino)butanoylamino]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 119867704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).