N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid

C20H30N4O5 — CID 154918377

IUPACN-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid
SMILESCc1cc(C)c(C(=O)N(CCN(C)C)Cc2cnc[nH]2)cc1C.O=CO.O=CO
InChIInChI=1S/C18H26N4O.2CH2O2/c1-13-8-15(3)17(9-14(13)2)18(23)22(7-6-21(4)5)11-16-10-19-12-20-16;2*2-1-3/h8-10,12H,6-7,11H2,1-5H3,(H,19,20);2*1H,(H,2,3)
InChIKeyJRJNUMUELCATAW-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.94
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid

N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid (PubChem CID 154918377) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid
PubChem CID154918377
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid
SMILESCc1cc(C)c(C(=O)N(CCN(C)C)Cc2cnc[nH]2)cc1C.O=CO.O=CO
InChIInChI=1S/C18H26N4O.2CH2O2/c1-13-8-15(3)17(9-14(13)2)18(23)22(7-6-21(4)5)11-16-10-19-12-20-16;2*2-1-3/h8-10,12H,6-7,11H2,1-5H3,(H,19,20);2*1H,(H,2,3)
InChIKeyJRJNUMUELCATAW-UHFFFAOYSA-N
XLogP1.94
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid
CID 171321506
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 135112173
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-3-methoxy-2-methylbenzamide
CID 135099244
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)benzamide
CID 135110929
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-1-methylcyclopentane-1-carboxamide
CID 135094657
N-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
CID 154916583
3-chloro-N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(1H-imidazol-5-ylmethyl)benzamide
CID 135092811
2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
CID 154917685
2-cyclohexyl-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)acetamide
CID 135106056
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)butanamide
CID 135102264
N-[3-(dimethylamino)propyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684062
N-butyl-2-ethyl-N-(1H-imidazol-5-ylmethyl)-5-methylpyrazole-3-carboxamide
CID 42796291

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid (CID 154918377) is N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid is Cc1cc(C)c(C(=O)N(CCN(C)C)Cc2cnc[nH]2)cc1C.O=CO.O=CO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid?
The InChIKey is JRJNUMUELCATAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.2CH2O2/c1-13-8-15(3)17(9-14(13)2)18(23)22(7-6-21(4)5)11-16-10-19-12-20-16;2*2-1-3/h8-10,12H,6-7,11H2,1-5H3,(H,19,20);2*1H,(H,2,3).
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid?
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid has a molecular weight of 406.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-2,4,5-trimethylbenzamide;formic acid is sourced from PubChem (CID 154918377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).