1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine

C17H17F2N5O2 — CID 67372836

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine
SMILESNC(N)=N/C(=N/Cc1ccc(F)c(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17F2N5O2/c18-12-3-1-10(5-13(12)19)7-22-17(24-16(20)21)23-8-11-2-4-14-15(6-11)26-9-25-14/h1-6H,7-9H2,(H5,20,21,22,23,24)
InChIKeyPBTGIYOBCBFOBQ-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.61
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine (PubChem CID 67372836) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine
PubChem CID67372836
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine
SMILESNC(N)=N/C(=N/Cc1ccc(F)c(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17F2N5O2/c18-12-3-1-10(5-13(12)19)7-22-17(24-16(20)21)23-8-11-2-4-14-15(6-11)26-9-25-14/h1-6H,7-9H2,(H5,20,21,22,23,24)
InChIKeyPBTGIYOBCBFOBQ-UHFFFAOYSA-N
XLogP1.61
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
CID 421238
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
2-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2163740
N-((1,3-dioxaindan-5-yl)methyl)cyclohexanamine
CID 408361
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-fluorobenzyl)piperazine
CID 704431
2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
2-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 2247700
1-(1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)benzyl]methanamine
CID 3769404
N-(1,3-Benzodioxol-5-ylmethyl)guanidine
CID 28410
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexylidene-2-fluoroethanamine
CID 23646093
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazole
CID 3086495
N'-(1,3-benzodioxol-5-ylmethyl)-4-(trifluoromethoxy)benzenecarboximidamide
CID 76328667

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine (CID 67372836) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine is NC(N)=N/C(=N/Cc1ccc(F)c(F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine?
The InChIKey is PBTGIYOBCBFOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c18-12-3-1-10(5-13(12)19)7-22-17(24-16(20)21)23-8-11-2-4-14-15(6-11)26-9-25-14/h1-6H,7-9H2,(H5,20,21,22,23,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine has a molecular weight of 361.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(diaminomethylidene)-2-[(3,4-difluorophenyl)methyl]guanidine is sourced from PubChem (CID 67372836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).