1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine

C11H19N5 — CID 157340925

IUPAC1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine
SMILESC/N=C(/N=C(N)N)N(C)CCC1=CCC=C1
InChIInChI=1S/C11H19N5/c1-14-11(15-10(12)13)16(2)8-7-9-5-3-4-6-9/h3,5-6H,4,7-8H2,1-2H3,(H4,12,13,14,15)
InChIKeyYDINTFMDCGGQBG-UHFFFAOYSA-N
MW221.31 g/mol
LogP0.45
Rot. Bonds3

About 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine

1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine (PubChem CID 157340925) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine
PubChem CID157340925
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine
SMILESC/N=C(/N=C(N)N)N(C)CCC1=CCC=C1
InChIInChI=1S/C11H19N5/c1-14-11(15-10(12)13)16(2)8-7-9-5-3-4-6-9/h3,5-6H,4,7-8H2,1-2H3,(H4,12,13,14,15)
InChIKeyYDINTFMDCGGQBG-UHFFFAOYSA-N
XLogP0.45
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

6-N-(2-ethylpenta-2,4-dienyl)-2-N,2-N,6-N,4-tetramethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 123354238
4,5-bis(ethenyl)-N'-methyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 142863718
2-[N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-methylcarbamimidoyl]-1,1-dipropylguanidine
CID 144216890
4-Cyclohexa-1,5-dien-1-yl-1,3-dimethyl-2,4-dihydro-1,3,5-triazine-2,6-diamine
CID 149005303
3-(diaminomethylidene)-1-[(3Z,5Z)-8-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]octa-3,5-dienyl]-1-methylguanidine
CID 149426013
3-(diaminomethylidene)-1-[(Z)-8-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]oct-4-enyl]-1-methylguanidine
CID 159035908
1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine
CID 164603199
ethane;1-methyl-2-[(3Z)-3-methylhexa-3,5-dienyl]-1-propan-2-ylguanidine;propane
CID 169233257
1,2-dimethyl-1-[(3Z,5Z)-2-methyl-3-prop-1-ynylhepta-3,5-dienyl]guanidine
CID 170067814
1-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]oct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
CID 176525229
1-[(3Z,5Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]octa-3,5-dienyl]-3-(diaminomethylidene)-1-methylguanidine
CID 176533080
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine
CID 176543827

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine?
The IUPAC name of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine (CID 157340925) is 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine.
What is the SMILES notation for 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine?
The canonical SMILES for 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine is C/N=C(/N=C(N)N)N(C)CCC1=CCC=C1.
What is the InChIKey of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine?
The InChIKey is YDINTFMDCGGQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5/c1-14-11(15-10(12)13)16(2)8-7-9-5-3-4-6-9/h3,5-6H,4,7-8H2,1-2H3,(H4,12,13,14,15).
What are the key properties of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine?
1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine has a molecular weight of 221.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1,2-dimethylguanidine is sourced from PubChem (CID 157340925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).