N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane

C20H35FN2 — CID 143418719

IUPACN'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane
SMILESC=CC(/N=C(\N)CCc1cccc(F)c1)C(C)(C)C.CC.CC
InChIInChI=1S/C16H23FN2.2C2H6/c1-5-14(16(2,3)4)19-15(18)10-9-12-7-6-8-13(17)11-12;2*1-2/h5-8,11,14H,1,9-10H2,2-4H3,(H2,18,19);2*1-2H3
InChIKeyQZSNAOZWLKBDTC-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.77
Rot. Bonds5

About N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane

N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane (PubChem CID 143418719) has the molecular formula C20H35FN2 and a molecular weight of 322.51 g/mol. Its IUPAC name is N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane.

Molecular Properties

Compound NameN'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane
PubChem CID143418719
Molecular FormulaC20H35FN2
Molecular Weight322.51 g/mol
Exact Mass322.28
IUPAC NameN'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane
SMILESC=CC(/N=C(\N)CCc1cccc(F)c1)C(C)(C)C.CC.CC
InChIInChI=1S/C16H23FN2.2C2H6/c1-5-14(16(2,3)4)19-15(18)10-9-12-7-6-8-13(17)11-12;2*1-2/h5-8,11,14H,1,9-10H2,2-4H3,(H2,18,19);2*1-2H3
InChIKeyQZSNAOZWLKBDTC-UHFFFAOYSA-N
XLogP5.77
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 62364401
N'-[2-(3-fluorophenyl)ethyl]butanimidamide
CID 63175789
2-[(3-fluorophenyl)methyl]guanidine
CID 14963573
1-(2-bromo-3,3-dimethylbutyl)-3-fluorobenzene
CID 63543994
2-[2-(3-fluorophenyl)ethylamino]-N'-hydroxypropanimidamide
CID 77030267
5-(3-fluorophenyl)-4-methylpentan-2-amine
CID 64719620
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
CID 102642071
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
1-[2-(3-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885285
3-(3-fluorophenyl)-N,N-bis(prop-2-enyl)propanamide
CID 78829539
(5R)-5-[(2S)-4-(3-fluorophenyl)-2-hydroxybutyl]-2-hydroxy-2-methylhexanediamide
CID 10315202

Frequently Asked Questions

What is the IUPAC name of N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane?
The IUPAC name of N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane (CID 143418719) is N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane.
What is the SMILES notation for N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane?
The canonical SMILES for N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane is C=CC(/N=C(\N)CCc1cccc(F)c1)C(C)(C)C.CC.CC.
What is the InChIKey of N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane?
The InChIKey is QZSNAOZWLKBDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2.2C2H6/c1-5-14(16(2,3)4)19-15(18)10-9-12-7-6-8-13(17)11-12;2*1-2/h5-8,11,14H,1,9-10H2,2-4H3,(H2,18,19);2*1-2H3.
What are the key properties of N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane?
N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane has a molecular weight of 322.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,4-dimethylpent-1-en-3-yl)-3-(3-fluorophenyl)propanimidamide;ethane is sourced from PubChem (CID 143418719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).