1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide

C14H22IN7 — CID 120603191

IUPAC1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2nnn(C)n2)cc1.I
InChIInChI=1S/C14H21N7.HI/c1-4-10(2)11-5-7-12(8-6-11)17-14(15)16-9-13-18-20-21(3)19-13;/h5-8,10H,4,9H2,1-3H3,(H3,15,16,17);1H
InChIKeyDPQPZMKFFCYJGP-UHFFFAOYSA-N
MW415.28 g/mol
LogP2.27
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 120603191) has the molecular formula C14H22IN7 and a molecular weight of 415.28 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID120603191
Molecular FormulaC14H22IN7
Molecular Weight415.28 g/mol
Exact Mass415.10
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2nnn(C)n2)cc1.I
InChIInChI=1S/C14H21N7.HI/c1-4-10(2)11-5-7-12(8-6-11)17-14(15)16-9-13-18-20-21(3)19-13;/h5-8,10H,4,9H2,1-3H3,(H3,15,16,17);1H
InChIKeyDPQPZMKFFCYJGP-UHFFFAOYSA-N
XLogP2.27
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine
CID 120603210
1-(4-butan-2-ylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065253
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
1-(4-butan-2-ylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913691
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
1-(4-butan-2-ylphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111087763
1-(4-butan-2-ylphenyl)-2-(imidazo[1,5-a]pyridin-6-ylmethyl)guanidine
CID 122098596
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide (CID 120603191) is 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2nnn(C)n2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is DPQPZMKFFCYJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7.HI/c1-4-10(2)11-5-7-12(8-6-11)17-14(15)16-9-13-18-20-21(3)19-13;/h5-8,10H,4,9H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 415.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120603191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).