1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine

C8H13N5 — CID 157078722

IUPAC1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine
SMILES[H]/N=C(\N)N(C)/C(N)=N/C1=CCC=C1
InChIInChI=1S/C8H13N5/c1-13(7(9)10)8(11)12-6-4-2-3-5-6/h2,4-5H,3H2,1H3,(H3,9,10)(H2,11,12)
InChIKeyOQUVCXXFWXSILM-UHFFFAOYSA-N
MW179.23 g/mol
LogP-0.03
Rot. Bonds1

About 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine

1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine (PubChem CID 157078722) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine
PubChem CID157078722
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine
SMILES[H]/N=C(\N)N(C)/C(N)=N/C1=CCC=C1
InChIInChI=1S/C8H13N5/c1-13(7(9)10)8(11)12-6-4-2-3-5-6/h2,4-5H,3H2,1H3,(H3,9,10)(H2,11,12)
InChIKeyOQUVCXXFWXSILM-UHFFFAOYSA-N
XLogP-0.03
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[3-[Bis(dimethylamino)methylideneamino]cyclopenta-1,3-dien-1-yl]-1,1,3,3-tetramethylguanidine
CID 71037905
2-Cyclopenta-1,3-dien-1-yl-1,1,3,3-tetramethylguanidine
CID 89212598
2-Cyclopenta-1,4-dien-1-yl-1,1,3,3-tetramethylguanidine
CID 89212599
1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine
CID 89328680
1-[Amino-(cyclopenta-1,4-dien-1-ylamino)methylidene]-2-methylguanidine
CID 157078723
1-Cyclopenta-1,4-dien-1-yl-3-(diaminomethylidene)-2-methylguanidine
CID 157078724
1-Cyclopenta-1,4-dien-1-yl-3-(diaminomethylidene)-1-methylguanidine
CID 157078725
3-(Diaminomethylidene)-1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099842
3-(Diaminomethylidene)-1-methyl-1-(2-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099843
3-(Diaminomethylidene)-1-methyl-1-(5-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099844
1,1-dimethyl-2-[N'-(5-methylcyclopenta-1,4-dien-1-yl)carbamimidoyl]guanidine
CID 157099845
1,1-dimethyl-2-[N'-(4-methylcyclopenta-1,4-dien-1-yl)carbamimidoyl]guanidine
CID 157099846

Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine?
The IUPAC name of 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine (CID 157078722) is 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine.
What is the SMILES notation for 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine?
The canonical SMILES for 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine is [H]/N=C(\N)N(C)/C(N)=N/C1=CCC=C1.
What is the InChIKey of 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine?
The InChIKey is OQUVCXXFWXSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-13(7(9)10)8(11)12-6-4-2-3-5-6/h2,4-5H,3H2,1H3,(H3,9,10)(H2,11,12).
What are the key properties of 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine?
1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine has a molecular weight of 179.23 g/mol, XLogP of -0.03, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-cyclopenta-1,4-dien-1-yl-1-methylguanidine is sourced from PubChem (CID 157078722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).