[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium

C19H26ClN2O3+ — CID 8501922

IUPAC[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC[C@H](c1ccco1)[NH+](C)C
InChIInChI=1S/C19H25ClN2O3/c1-14-12-15(20)8-9-17(14)24-11-5-7-19(23)21-13-16(22(2)3)18-6-4-10-25-18/h4,6,8-10,12,16H,5,7,11,13H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1
InChIKeyVZVDJTOTRWDKCP-MRXNPFEDSA-O
MW365.88 g/mol
LogP2.40
Rot. Bonds9

About [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium

[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium (PubChem CID 8501922) has the molecular formula C19H26ClN2O3+ and a molecular weight of 365.88 g/mol. Its IUPAC name is [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
PubChem CID8501922
Molecular FormulaC19H26ClN2O3+
Molecular Weight365.88 g/mol
Exact Mass365.16
IUPAC Name[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium
SMILESCc1cc(Cl)ccc1OCCCC(=O)NC[C@H](c1ccco1)[NH+](C)C
InChIInChI=1S/C19H25ClN2O3/c1-14-12-15(20)8-9-17(14)24-11-5-7-19(23)21-13-16(22(2)3)18-6-4-10-25-18/h4,6,8-10,12,16H,5,7,11,13H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1
InChIKeyVZVDJTOTRWDKCP-MRXNPFEDSA-O
XLogP2.40
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 52.40
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

4-(4-chloro-2-methylphenoxy)-N-[2-[4-(4-chloro-2-methylphenoxy)butanoylamino]propyl]butanamide
CID 4125851
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
[(1S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 2481508
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
4-(4-chloro-2-methylphenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 4795998
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
7-(4-chloro-2-methylphenoxy)-N-hydroxyheptanamide
CID 39387148
4-(4-chloro-2-methylphenoxy)-N-(oxolan-2-ylmethyl)butanamide
CID 2862808
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
N'-[2-(4-chloro-2-methylphenoxy)acetyl]furan-2-carbohydrazide
CID 2273531
4-(2,3-dichlorophenoxy)-N-[2-(furan-2-yl)-2-hydroxyethyl]butanamide
CID 86850793
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium (CID 8501922) is [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium is Cc1cc(Cl)ccc1OCCCC(=O)NC[C@H](c1ccco1)[NH+](C)C.
What is the InChIKey of [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
The InChIKey is VZVDJTOTRWDKCP-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H25ClN2O3/c1-14-12-15(20)8-9-17(14)24-11-5-7-19(23)21-13-16(22(2)3)18-6-4-10-25-18/h4,6,8-10,12,16H,5,7,11,13H2,1-3H3,(H,21,23)/p+1/t16-/m1/s1.
What are the key properties of [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium?
[(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium has a molecular weight of 365.88 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-1-(furan-2-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 8501922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).