1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine

C18H36N6 — CID 87779990

IUPAC1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine
SMILES[H]/N=C(\N)N(CC=C(C)C)CCCC(C)(C)N(CC=C(C)C)/C(N)=N/[H]
InChIInChI=1S/C18H36N6/c1-14(2)8-12-23(16(19)20)11-7-10-18(5,6)24(17(21)22)13-9-15(3)4/h8-9H,7,10-13H2,1-6H3,(H3,19,20)(H3,21,22)
InChIKeyAMJDALOFQNPHEA-UHFFFAOYSA-N
MW336.53 g/mol
LogP2.87
Rot. Bonds9

About 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine

1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine (PubChem CID 87779990) has the molecular formula C18H36N6 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine.

Molecular Properties

Compound Name1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine
PubChem CID87779990
Molecular FormulaC18H36N6
Molecular Weight336.53 g/mol
Exact Mass336.30
IUPAC Name1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine
SMILES[H]/N=C(\N)N(CC=C(C)C)CCCC(C)(C)N(CC=C(C)C)/C(N)=N/[H]
InChIInChI=1S/C18H36N6/c1-14(2)8-12-23(16(19)20)11-7-10-18(5,6)24(17(21)22)13-9-15(3)4/h8-9H,7,10-13H2,1-6H3,(H3,19,20)(H3,21,22)
InChIKeyAMJDALOFQNPHEA-UHFFFAOYSA-N
XLogP2.87
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine?
The IUPAC name of 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine (CID 87779990) is 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine.
What is the SMILES notation for 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine?
The canonical SMILES for 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine is [H]/N=C(\N)N(CC=C(C)C)CCCC(C)(C)N(CC=C(C)C)/C(N)=N/[H].
What is the InChIKey of 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine?
The InChIKey is AMJDALOFQNPHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6/c1-14(2)8-12-23(16(19)20)11-7-10-18(5,6)24(17(21)22)13-9-15(3)4/h8-9H,7,10-13H2,1-6H3,(H3,19,20)(H3,21,22).
What are the key properties of 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine?
1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine has a molecular weight of 336.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[carbamimidoyl(3-methylbut-2-enyl)amino]-2-methylpentan-2-yl]-1-(3-methylbut-2-enyl)guanidine is sourced from PubChem (CID 87779990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).