N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride

C18H29FN6O2 — CID 158884493

IUPACN-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride
SMILESCC(=O)Nc1ccc(NCCCOC(C)C)c(NNc2[nH]cc[n+]2C)c1.[F-]
InChIInChI=1S/C18H28N6O2.FH/c1-13(2)26-11-5-8-19-16-7-6-15(21-14(3)25)12-17(16)22-23-18-20-9-10-24(18)4;/h6-7,9-10,12-13,19,22H,5,8,11H2,1-4H3,(H2,20,21,23,25);1H
InChIKeyXXCHSGLCZKCPKL-UHFFFAOYSA-N
MW380.47 g/mol
LogP-0.53
Rot. Bonds10

About N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride

N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride (PubChem CID 158884493) has the molecular formula C18H29FN6O2 and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride.

Molecular Properties

Compound NameN-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride
PubChem CID158884493
Molecular FormulaC18H29FN6O2
Molecular Weight380.47 g/mol
Exact Mass380.23
IUPAC NameN-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride
SMILESCC(=O)Nc1ccc(NCCCOC(C)C)c(NNc2[nH]cc[n+]2C)c1.[F-]
InChIInChI=1S/C18H28N6O2.FH/c1-13(2)26-11-5-8-19-16-7-6-15(21-14(3)25)12-17(16)22-23-18-20-9-10-24(18)4;/h6-7,9-10,12-13,19,22H,5,8,11H2,1-4H3,(H2,20,21,23,25);1H
InChIKeyXXCHSGLCZKCPKL-UHFFFAOYSA-N
XLogP-0.53
TPSA94.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
N-[4-chloro-3-(5-hydroxypentylamino)phenyl]acetamide
CID 111770386
2-(4-chloroanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 39385075
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
CID 9016157
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
N-[4-chloro-3-(2-methylpropylamino)phenyl]acetamide
CID 154354930
2-anilino-N-(3-propan-2-yloxypropyl)acetamide
CID 39353530
2-(3,4-dimethylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 39378966
N-[4-(3-ethoxypropylamino)phenyl]acetamide
CID 65176145
N-[3-chloro-4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetamide
CID 71857332
N-[4-methoxy-3-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087563

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride?
The IUPAC name of N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride (CID 158884493) is N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride.
What is the SMILES notation for N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride?
The canonical SMILES for N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride is CC(=O)Nc1ccc(NCCCOC(C)C)c(NNc2[nH]cc[n+]2C)c1.[F-].
What is the InChIKey of N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride?
The InChIKey is XXCHSGLCZKCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.FH/c1-13(2)26-11-5-8-19-16-7-6-15(21-14(3)25)12-17(16)22-23-18-20-9-10-24(18)4;/h6-7,9-10,12-13,19,22H,5,8,11H2,1-4H3,(H2,20,21,23,25);1H.
What are the key properties of N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride?
N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride has a molecular weight of 380.47 g/mol, XLogP of -0.53, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-methyl-1H-imidazol-3-ium-2-yl)hydrazinyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide fluoride is sourced from PubChem (CID 158884493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).