1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine

C12H27N5 — CID 129026582

IUPAC1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
SMILESCCC/N=C(\N)N/C(N)=N/CCCC(C)(C)C
InChIInChI=1S/C12H27N5/c1-5-8-15-10(13)17-11(14)16-9-6-7-12(2,3)4/h5-9H2,1-4H3,(H5,13,14,15,16,17)
InChIKeyVDQCYWDJFBSBSU-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.44
Rot. Bonds5

About 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine

1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine (PubChem CID 129026582) has the molecular formula C12H27N5 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
PubChem CID129026582
Molecular FormulaC12H27N5
Molecular Weight241.38 g/mol
Exact Mass241.23
IUPAC Name1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
SMILESCCC/N=C(\N)N/C(N)=N/CCCC(C)(C)C
InChIInChI=1S/C12H27N5/c1-5-8-15-10(13)17-11(14)16-9-6-7-12(2,3)4/h5-9H2,1-4H3,(H5,13,14,15,16,17)
InChIKeyVDQCYWDJFBSBSU-UHFFFAOYSA-N
XLogP1.44
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethene;methane;2-propyl-1-(N'-propylcarbamimidoyl)guanidine;vanadium
CID 158727971
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
1-aminoperoxy-2-(4,4-dimethylpentyl)guanidine
CID 167404984
1-(N'-hexylcarbamimidoyl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
CID 134103287
N-[N'-(4-ethyl-4-methylhexyl)carbamimidoyl]carbamimidoyl iodide
CID 176543093
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207
2-propyl-1-(2,4,4-trimethylpentan-2-yl)guanidine
CID 62378563
(N'-butylcarbamimidoyl)urea
CID 10975769
2-(4,4-dimethylpentyl)-1,3-diethylguanidine
CID 111444529
2-(3-aminopropyl)-1-[N'-(3-aminopropyl)carbamimidoyl]guanidine
CID 150669227

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine?
The IUPAC name of 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine (CID 129026582) is 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine.
What is the SMILES notation for 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine?
The canonical SMILES for 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine is CCC/N=C(\N)N/C(N)=N/CCCC(C)(C)C.
What is the InChIKey of 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine?
The InChIKey is VDQCYWDJFBSBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5/c1-5-8-15-10(13)17-11(14)16-9-6-7-12(2,3)4/h5-9H2,1-4H3,(H5,13,14,15,16,17).
What are the key properties of 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine?
1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine is sourced from PubChem (CID 129026582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).