1-tert-butyl-2-carbamimidoyl-1-propylguanidine

C9H21N5 — CID 176525603

IUPAC1-tert-butyl-2-carbamimidoyl-1-propylguanidine
SMILES[H]/N=C(\N)N=C(N)N(CCC)C(C)(C)C
InChIInChI=1S/C9H21N5/c1-5-6-14(9(2,3)4)8(12)13-7(10)11/h5-6H2,1-4H3,(H5,10,11,12,13)
InChIKeyCNDHAOWFUFBXIP-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.71
Rot. Bonds2

About 1-tert-butyl-2-carbamimidoyl-1-propylguanidine

1-tert-butyl-2-carbamimidoyl-1-propylguanidine (PubChem CID 176525603) has the molecular formula C9H21N5 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-tert-butyl-2-carbamimidoyl-1-propylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-carbamimidoyl-1-propylguanidine
PubChem CID176525603
Molecular FormulaC9H21N5
Molecular Weight199.30 g/mol
Exact Mass199.18
IUPAC Name1-tert-butyl-2-carbamimidoyl-1-propylguanidine
SMILES[H]/N=C(\N)N=C(N)N(CCC)C(C)(C)C
InChIInChI=1S/C9H21N5/c1-5-6-14(9(2,3)4)8(12)13-7(10)11/h5-6H2,1-4H3,(H5,10,11,12,13)
InChIKeyCNDHAOWFUFBXIP-UHFFFAOYSA-N
XLogP0.71
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.71
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

1-butyl-1-tert-butyl-2-carbamimidoylguanidine
CID 176525602
2-carbamimidoyl-1-ethyl-1-propylguanidine;hydrochloride
CID 176546682
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
CID 176546898
2-carbamimidoyl-1-cuban-1-yl-1-hexylguanidine
CID 176528162
2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine
CID 176546720
2-carbamimidoyl-1,1-dimethylguanidine;ethene;hydrochloride
CID 176525900
1-butan-2-ylideneguanidine
CID 161053722
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176516996

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-carbamimidoyl-1-propylguanidine?
The IUPAC name of 1-tert-butyl-2-carbamimidoyl-1-propylguanidine (CID 176525603) is 1-tert-butyl-2-carbamimidoyl-1-propylguanidine.
What is the SMILES notation for 1-tert-butyl-2-carbamimidoyl-1-propylguanidine?
The canonical SMILES for 1-tert-butyl-2-carbamimidoyl-1-propylguanidine is [H]/N=C(\N)N=C(N)N(CCC)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-carbamimidoyl-1-propylguanidine?
The InChIKey is CNDHAOWFUFBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5/c1-5-6-14(9(2,3)4)8(12)13-7(10)11/h5-6H2,1-4H3,(H5,10,11,12,13).
What are the key properties of 1-tert-butyl-2-carbamimidoyl-1-propylguanidine?
1-tert-butyl-2-carbamimidoyl-1-propylguanidine has a molecular weight of 199.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-carbamimidoyl-1-propylguanidine is sourced from PubChem (CID 176525603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).