2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid

C19H27ClN4O6 — CID 154917685

IUPAC2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N(CCN(C)C)Cc1cnc[nH]1.O=CO.O=CO
InChIInChI=1S/C17H23ClN4O2.2CH2O2/c1-13(24-16-6-4-5-14(18)9-16)17(23)22(8-7-21(2)3)11-15-10-19-12-20-15;2*2-1-3/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,19,20);2*1H,(H,2,3)
InChIKeyHSPXOSUQCZJTAA-UHFFFAOYSA-N
MW442.90 g/mol
LogP1.82
Rot. Bonds8

About 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid

2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid (PubChem CID 154917685) has the molecular formula C19H27ClN4O6 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
PubChem CID154917685
Molecular FormulaC19H27ClN4O6
Molecular Weight442.90 g/mol
Exact Mass442.16
IUPAC Name2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
SMILESCC(Oc1cccc(Cl)c1)C(=O)N(CCN(C)C)Cc1cnc[nH]1.O=CO.O=CO
InChIInChI=1S/C17H23ClN4O2.2CH2O2/c1-13(24-16-6-4-5-14(18)9-16)17(23)22(8-7-21(2)3)11-15-10-19-12-20-15;2*2-1-3/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,19,20);2*1H,(H,2,3)
InChIKeyHSPXOSUQCZJTAA-UHFFFAOYSA-N
XLogP1.82
TPSA136.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
N-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid
CID 154916583
(2R)-2-(3-chlorophenoxy)-N,N-bis(2-methylpropyl)propanamide
CID 897565
3-chloro-N-[2-(dimethylamino)ethyl]-4-ethoxy-N-(1H-imidazol-5-ylmethyl)benzamide
CID 135092811
2-[2-(3-chlorophenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034436
N-(2-chloroethyl)-2-(3-chlorophenoxy)-N-methylpropanamide
CID 63391336
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
2-(3-chlorophenoxy)-N-methyl-N-(2-methylpropyl)propanamide
CID 134058549
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide;formic acid
CID 171321506
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)benzamide
CID 135110929
2-cyclohexyl-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)acetamide
CID 135106056

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid?
The IUPAC name of 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid (CID 154917685) is 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid is CC(Oc1cccc(Cl)c1)C(=O)N(CCN(C)C)Cc1cnc[nH]1.O=CO.O=CO.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid?
The InChIKey is HSPXOSUQCZJTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2.2CH2O2/c1-13(24-16-6-4-5-14(18)9-16)17(23)22(8-7-21(2)3)11-15-10-19-12-20-15;2*2-1-3/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,19,20);2*1H,(H,2,3).
What are the key properties of 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid?
2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid has a molecular weight of 442.90 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)propanamide;formic acid is sourced from PubChem (CID 154917685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).