1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine

C13H27N5 — CID 123984689

IUPAC1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine
SMILES[H]/N=C(\N)N(/C(=N/[H])N(C)CCCC(=C)C)C(C)CC
InChIInChI=1S/C13H27N5/c1-6-11(4)18(12(14)15)13(16)17(5)9-7-8-10(2)3/h11,16H,2,6-9H2,1,3-5H3,(H3,14,15)/b16-13+
InChIKeyNQYKOHYUBBKKDD-DTQAZKPQSA-N
MW253.39 g/mol
LogP2.20
Rot. Bonds6

About 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine

1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine (PubChem CID 123984689) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine.

Molecular Properties

Compound Name1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine
PubChem CID123984689
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine
SMILES[H]/N=C(\N)N(/C(=N/[H])N(C)CCCC(=C)C)C(C)CC
InChIInChI=1S/C13H27N5/c1-6-11(4)18(12(14)15)13(16)17(5)9-7-8-10(2)3/h11,16H,2,6-9H2,1,3-5H3,(H3,14,15)/b16-13+
InChIKeyNQYKOHYUBBKKDD-DTQAZKPQSA-N
XLogP2.20
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.20
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine?
The IUPAC name of 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine (CID 123984689) is 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine.
What is the SMILES notation for 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine?
The canonical SMILES for 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine is [H]/N=C(\N)N(/C(=N/[H])N(C)CCCC(=C)C)C(C)CC.
What is the InChIKey of 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine?
The InChIKey is NQYKOHYUBBKKDD-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H27N5/c1-6-11(4)18(12(14)15)13(16)17(5)9-7-8-10(2)3/h11,16H,2,6-9H2,1,3-5H3,(H3,14,15)/b16-13+.
What are the key properties of 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine?
1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine has a molecular weight of 253.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-carbamimidoyl-3-methyl-3-(4-methylpent-4-enyl)guanidine is sourced from PubChem (CID 123984689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).