1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine

C11H16ClN5 — CID 71366976

IUPAC1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C11H16ClN5/c1-7(2)17(10(13)14)11(15)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H3,13,14)(H2,15,16)
InChIKeyVWCXSMWMAWRMPF-UHFFFAOYSA-N
MW253.74 g/mol
LogP1.89
Rot. Bonds2

About 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine

1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine (PubChem CID 71366976) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine
PubChem CID71366976
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C11H16ClN5/c1-7(2)17(10(13)14)11(15)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H3,13,14)(H2,15,16)
InChIKeyVWCXSMWMAWRMPF-UHFFFAOYSA-N
XLogP1.89
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 51.89
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 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine?
The IUPAC name of 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine (CID 71366976) is 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine?
The canonical SMILES for 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine is [H]/N=C(\N)N(/C(N)=N/c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine?
The InChIKey is VWCXSMWMAWRMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c1-7(2)17(10(13)14)11(15)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H3,13,14)(H2,15,16).
What are the key properties of 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine?
1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine has a molecular weight of 253.74 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 71366976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).