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

C9H15N5 — CID 158386966

IUPAC1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine
SMILESC/N=C(/N=C(N)N)NCC1=CCC=C1
InChIInChI=1S/C9H15N5/c1-12-9(14-8(10)11)13-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H5,10,11,12,13,14)
InChIKeyRPUGEVIAIAVRPR-UHFFFAOYSA-N
MW193.25 g/mol
LogP-0.28
Rot. Bonds2

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

1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine (PubChem CID 158386966) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine
PubChem CID158386966
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine
SMILESC/N=C(/N=C(N)N)NCC1=CCC=C1
InChIInChI=1S/C9H15N5/c1-12-9(14-8(10)11)13-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H5,10,11,12,13,14)
InChIKeyRPUGEVIAIAVRPR-UHFFFAOYSA-N
XLogP-0.28
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 5-0.28
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

N-cyano-N'-(1,1,5-trimethyl-2H-pyridin-1-ium-6-yl)methanimidamide
CID 91608428
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
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylimino-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 143503835
1-[(Z,2E)-2-ethylidenepent-3-enyl]-2-methyl-3-propylideneguanidine
CID 173871389
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine
CID 176543827
2-methyl-6-[(4-methylcyclopenta-1,4-dien-1-yl)methylimino]-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 157151382
2-methyl-6-[(2-methylcyclopenta-1,4-dien-1-yl)methylimino]-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 157151383
2-methyl-6-[(5-methylcyclopenta-1,4-dien-1-yl)methylimino]-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 157151384
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
6-N,4-dimethyl-6-N-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157151386
6-N,4-dimethyl-6-N-[(2-methylcyclopenta-1,4-dien-1-yl)methyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157151387
N,N,2-trimethyl-6-[(4-methylcyclopenta-1,4-dien-1-yl)methylimino]-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 157151388

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine?
The IUPAC name of 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine (CID 158386966) is 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine.
What is the SMILES notation for 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine?
The canonical SMILES for 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine is C/N=C(/N=C(N)N)NCC1=CCC=C1.
What is the InChIKey of 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine?
The InChIKey is RPUGEVIAIAVRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5/c1-12-9(14-8(10)11)13-6-7-4-2-3-5-7/h2,4-5H,3,6H2,1H3,(H5,10,11,12,13,14).
What are the key properties of 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine?
1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine has a molecular weight of 193.25 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-1,4-dien-1-ylmethyl)-3-(diaminomethylidene)-2-methylguanidine is sourced from PubChem (CID 158386966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).