N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide

C22H32FN7O — CID 136923689

IUPACN'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C22H32FN7O/c1-4-8-24-22(25-9-10-30-17-26-27-21(30)5-2)29-13-11-28(12-14-29)16-18-6-7-20(31-3)19(23)15-18/h4,6-7,15,17H,1,5,8-14,16H2,2-3H3,(H,24,25)
InChIKeyUWQKYYVBGOLANS-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.94
Rot. Bonds9

About N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide

N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide (PubChem CID 136923689) has the molecular formula C22H32FN7O and a molecular weight of 429.54 g/mol. Its IUPAC name is N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
PubChem CID136923689
Molecular FormulaC22H32FN7O
Molecular Weight429.54 g/mol
Exact Mass429.27
IUPAC NameN'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C22H32FN7O/c1-4-8-24-22(25-9-10-30-17-26-27-21(30)5-2)29-13-11-28(12-14-29)16-18-6-7-20(31-3)19(23)15-18/h4,6-7,15,17H,1,5,8-14,16H2,2-3H3,(H,24,25)
InChIKeyUWQKYYVBGOLANS-UHFFFAOYSA-N
XLogP1.94
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146511993
(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512011
(E)-3-fluoro-2-[[4-[1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512046
(E)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512055
(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512058
(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512070
(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512152
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512237
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512245
(E)-2-[[4-[1-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512246
(E)-2-[[4-[2-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512247
(E)-3-fluoro-2-[[4-(1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512251

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide (CID 136923689) is N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide is C=CCN/C(=N\CCn1cnnc1CC)N1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The InChIKey is UWQKYYVBGOLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7O/c1-4-8-24-22(25-9-10-30-17-26-27-21(30)5-2)29-13-11-28(12-14-29)16-18-6-7-20(31-3)19(23)15-18/h4,6-7,15,17H,1,5,8-14,16H2,2-3H3,(H,24,25).
What are the key properties of N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide has a molecular weight of 429.54 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide is sourced from PubChem (CID 136923689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).