2-benzyl-1-carbamimidoyl-1-propylguanidine

C12H19N5 — CID 24839408

IUPAC2-benzyl-1-carbamimidoyl-1-propylguanidine
SMILES[H]/N=C(\N)N(CCC)/C(N)=N/Cc1ccccc1
InChIInChI=1S/C12H19N5/c1-2-8-17(11(13)14)12(15)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,13,14)(H2,15,16)
InChIKeyYXSZFUWDNOCCTA-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.11
Rot. Bonds4

About 2-benzyl-1-carbamimidoyl-1-propylguanidine

2-benzyl-1-carbamimidoyl-1-propylguanidine (PubChem CID 24839408) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 2-benzyl-1-carbamimidoyl-1-propylguanidine.

Molecular Properties

Compound Name2-benzyl-1-carbamimidoyl-1-propylguanidine
PubChem CID24839408
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name2-benzyl-1-carbamimidoyl-1-propylguanidine
SMILES[H]/N=C(\N)N(CCC)/C(N)=N/Cc1ccccc1
InChIInChI=1S/C12H19N5/c1-2-8-17(11(13)14)12(15)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,13,14)(H2,15,16)
InChIKeyYXSZFUWDNOCCTA-UHFFFAOYSA-N
XLogP1.11
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-carbamimidoyl-1-propylguanidine?
The IUPAC name of 2-benzyl-1-carbamimidoyl-1-propylguanidine (CID 24839408) is 2-benzyl-1-carbamimidoyl-1-propylguanidine.
What is the SMILES notation for 2-benzyl-1-carbamimidoyl-1-propylguanidine?
The canonical SMILES for 2-benzyl-1-carbamimidoyl-1-propylguanidine is [H]/N=C(\N)N(CCC)/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-carbamimidoyl-1-propylguanidine?
The InChIKey is YXSZFUWDNOCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-2-8-17(11(13)14)12(15)16-9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,13,14)(H2,15,16).
What are the key properties of 2-benzyl-1-carbamimidoyl-1-propylguanidine?
2-benzyl-1-carbamimidoyl-1-propylguanidine has a molecular weight of 233.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-carbamimidoyl-1-propylguanidine is sourced from PubChem (CID 24839408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).