1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine

C12H25N5 — CID 53307319

IUPAC1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)N/C(N)=N/CC1CC1
InChIInChI=1S/C12H25N5/c1-2-3-4-5-8-15-11(13)17-12(14)16-9-10-6-7-10/h10H,2-9H2,1H3,(H5,13,14,15,16,17)
InChIKeyCEWBZDYFNKEVJD-UHFFFAOYSA-N
MW239.37 g/mol
LogP1.20
Rot. Bonds7

About 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine

1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine (PubChem CID 53307319) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine.

Molecular Properties

Compound Name1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine
PubChem CID53307319
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC Name1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine
SMILESCCCCCC/N=C(\N)N/C(N)=N/CC1CC1
InChIInChI=1S/C12H25N5/c1-2-3-4-5-8-15-11(13)17-12(14)16-9-10-6-7-10/h10H,2-9H2,1H3,(H5,13,14,15,16,17)
InChIKeyCEWBZDYFNKEVJD-UHFFFAOYSA-N
XLogP1.20
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine?
The IUPAC name of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine (CID 53307319) is 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine.
What is the SMILES notation for 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine?
The canonical SMILES for 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine is CCCCCC/N=C(\N)N/C(N)=N/CC1CC1.
What is the InChIKey of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine?
The InChIKey is CEWBZDYFNKEVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5/c1-2-3-4-5-8-15-11(13)17-12(14)16-9-10-6-7-10/h10H,2-9H2,1H3,(H5,13,14,15,16,17).
What are the key properties of 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine?
1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine has a molecular weight of 239.37 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(cyclopropylmethyl)carbamimidoyl]-2-hexylguanidine is sourced from PubChem (CID 53307319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).