1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine

C12H21N5 — CID 176543827

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine
SMILES[H]/N=C(/N/C(=N\C)NCC1=CCCC=C1)N(C)C
InChIInChI=1S/C12H21N5/c1-14-12(16-11(13)17(2)3)15-9-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3,(H3,13,14,15,16)
InChIKeyIFVPBQUFOXCNJM-UHFFFAOYSA-N
MW235.34 g/mol
LogP0.92
Rot. Bonds2

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine (PubChem CID 176543827) has the molecular formula C12H21N5 and a molecular weight of 235.34 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine
PubChem CID176543827
Molecular FormulaC12H21N5
Molecular Weight235.34 g/mol
Exact Mass235.18
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine
SMILES[H]/N=C(/N/C(=N\C)NCC1=CCCC=C1)N(C)C
InChIInChI=1S/C12H21N5/c1-14-12(16-11(13)17(2)3)15-9-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3,(H3,13,14,15,16)
InChIKeyIFVPBQUFOXCNJM-UHFFFAOYSA-N
XLogP0.92
TPSA63.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine (CID 176543827) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine is [H]/N=C(/N/C(=N\C)NCC1=CCCC=C1)N(C)C.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine?
The InChIKey is IFVPBQUFOXCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-14-12(16-11(13)17(2)3)15-9-10-7-5-4-6-8-10/h5,7-8H,4,6,9H2,1-3H3,(H3,13,14,15,16).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine has a molecular weight of 235.34 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-(N,N-dimethylcarbamimidoyl)-2-methylguanidine is sourced from PubChem (CID 176543827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).