1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine

C20H21Cl2N5 — CID 54757919

IUPAC1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(/Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1
InChIInChI=1S/C20H21Cl2N5/c1-14(2)24-19(25-16-8-9-17(21)18(22)12-16)26-20-23-10-11-27(20)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyFYIFVSHGEMNLEG-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.53
Rot. Bonds5

About 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine

1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine (PubChem CID 54757919) has the molecular formula C20H21Cl2N5 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine
PubChem CID54757919
Molecular FormulaC20H21Cl2N5
Molecular Weight402.33 g/mol
Exact Mass401.12
IUPAC Name1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(/Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1
InChIInChI=1S/C20H21Cl2N5/c1-14(2)24-19(25-16-8-9-17(21)18(22)12-16)26-20-23-10-11-27(20)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyFYIFVSHGEMNLEG-UHFFFAOYSA-N
XLogP5.53
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine?
The IUPAC name of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine (CID 54757919) is 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine is CC(C)/N=C(/Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine?
The InChIKey is FYIFVSHGEMNLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5/c1-14(2)24-19(25-16-8-9-17(21)18(22)12-16)26-20-23-10-11-27(20)13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine?
1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine has a molecular weight of 402.33 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 54757919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).