1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine

C8H20N6 — CID 88620988

IUPAC1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(CCC)N/C(N)=N/C(C)C
InChIInChI=1S/C8H20N6/c1-4-5-14(7(9)10)13-8(11)12-6(2)3/h6H,4-5H2,1-3H3,(H3,9,10)(H3,11,12,13)
InChIKeyIQIGGBKKVOPMKB-UHFFFAOYSA-N
MW200.29 g/mol
LogP-0.18
Rot. Bonds3

About 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine

1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine (PubChem CID 88620988) has the molecular formula C8H20N6 and a molecular weight of 200.29 g/mol. Its IUPAC name is 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine
PubChem CID88620988
Molecular FormulaC8H20N6
Molecular Weight200.29 g/mol
Exact Mass200.17
IUPAC Name1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(CCC)N/C(N)=N/C(C)C
InChIInChI=1S/C8H20N6/c1-4-5-14(7(9)10)13-8(11)12-6(2)3/h6H,4-5H2,1-3H3,(H3,9,10)(H3,11,12,13)
InChIKeyIQIGGBKKVOPMKB-UHFFFAOYSA-N
XLogP-0.18
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-0.18
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine?
The IUPAC name of 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine (CID 88620988) is 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine is [H]/N=C(\N)N(CCC)N/C(N)=N/C(C)C.
What is the InChIKey of 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine?
The InChIKey is IQIGGBKKVOPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N6/c1-4-5-14(7(9)10)13-8(11)12-6(2)3/h6H,4-5H2,1-3H3,(H3,9,10)(H3,11,12,13).
What are the key properties of 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine?
1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine has a molecular weight of 200.29 g/mol, XLogP of -0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamimidoyl(propyl)amino]-2-propan-2-ylguanidine is sourced from PubChem (CID 88620988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).