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

C10H17N5 — CID 157340920

IUPAC1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(/N=C(N)N)N(C)CCC1=CCC=C1
InChIInChI=1S/C10H17N5/c1-15(10(13)14-9(11)12)7-6-8-4-2-3-5-8/h2,4-5H,3,6-7H2,1H3,(H5,11,12,13,14)
InChIKeyLATOUUFTPHEUHR-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.40
Rot. Bonds3

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

1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 157340920) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine
PubChem CID157340920
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC Name1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(/N=C(N)N)N(C)CCC1=CCC=C1
InChIInChI=1S/C10H17N5/c1-15(10(13)14-9(11)12)7-6-8-4-2-3-5-8/h2,4-5H,3,6-7H2,1H3,(H5,11,12,13,14)
InChIKeyLATOUUFTPHEUHR-UHFFFAOYSA-N
XLogP0.40
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.40
H-Bond Donors ≤ 53
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

3-[2-(Dimethylamino)ethyl]-2,5-dihydropyrrole-1-carboximidamide
CID 59878519
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
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-[(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-[(Z)-8-[(N'-carbamimidoylcarbamimidoyl)-methylamino]-3-methyloct-4-enyl]-3-(diaminomethylidene)-1-methylguanidine
CID 176533087
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine
CID 176543827
3-(Diaminomethylidene)-1-methyl-1-(2-methylcyclopenta-1,4-dien-1-yl)guanidine
CID 157099843
6-N,4-dimethyl-6-N-[(4-methylcyclopenta-1,4-dien-1-yl)methyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157151385

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine (CID 157340920) is 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine is [H]/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-methylguanidine?
The InChIKey is LATOUUFTPHEUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5/c1-15(10(13)14-9(11)12)7-6-8-4-2-3-5-8/h2,4-5H,3,6-7H2,1H3,(H5,11,12,13,14).
What are the key properties of 1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine?
1-(2-cyclopenta-1,4-dien-1-ylethyl)-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 207.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 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-methylguanidine is sourced from PubChem (CID 157340920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).