N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid

C17H19ClN4O4 — CID 154916931

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid
SMILESCN(C)Cc1nnc(NCc2ccc(-c3ccc(Cl)cc3)o2)o1.O=CO
InChIInChI=1S/C16H17ClN4O2.CH2O2/c1-21(2)10-15-19-20-16(23-15)18-9-13-7-8-14(22-13)11-3-5-12(17)6-4-11;2-1-3/h3-8H,9-10H2,1-2H3,(H,18,20);1H,(H,2,3)
InChIKeyAAVRKDVGEZFPCI-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.36
Rot. Bonds6

About N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid (PubChem CID 154916931) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid
PubChem CID154916931
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid
SMILESCN(C)Cc1nnc(NCc2ccc(-c3ccc(Cl)cc3)o2)o1.O=CO
InChIInChI=1S/C16H17ClN4O2.CH2O2/c1-21(2)10-15-19-20-16(23-15)18-9-13-7-8-14(22-13)11-3-5-12(17)6-4-11;2-1-3/h3-8H,9-10H2,1-2H3,(H,18,20);1H,(H,2,3)
InChIKeyAAVRKDVGEZFPCI-UHFFFAOYSA-N
XLogP3.36
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742
2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride
CID 17332098
2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332097
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332089
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline
CID 91674302
(2R)-2-[[5-(4-chlorophenyl)furan-2-yl]methyl-methylamino]propanamide
CID 8857548
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]acetamide
CID 46614912
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-phenyltetrazol-5-amine
CID 9339433
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 31121475
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2,4-dimethylaniline
CID 91674289
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 31746270
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-fluorobenzamide
CID 54858020

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid (CID 154916931) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid is CN(C)Cc1nnc(NCc2ccc(-c3ccc(Cl)cc3)o2)o1.O=CO.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid?
The InChIKey is AAVRKDVGEZFPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2.CH2O2/c1-21(2)10-15-19-20-16(23-15)18-9-13-7-8-14(22-13)11-3-5-12(17)6-4-11;2-1-3/h3-8H,9-10H2,1-2H3,(H,18,20);1H,(H,2,3).
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid has a molecular weight of 378.82 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-amine;formic acid is sourced from PubChem (CID 154916931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).