N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid

C16H15Cl2N3O4 — CID 146265325

IUPACN-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
SMILESClc1cccc(Cl)c1NC1=NCCN1.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H9Cl2N3.C7H6O4/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,4-5H2,(H2,12,13,14);1-3,8-9H,(H,10,11)
InChIKeyPKHHLQGQKKMIEM-UHFFFAOYSA-N
MW384.22 g/mol
LogP3.16
Rot. Bonds2

About N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid

N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid (PubChem CID 146265325) has the molecular formula C16H15Cl2N3O4 and a molecular weight of 384.22 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
PubChem CID146265325
Molecular FormulaC16H15Cl2N3O4
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC NameN-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid
SMILESClc1cccc(Cl)c1NC1=NCCN1.O=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H9Cl2N3.C7H6O4/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,4-5H2,(H2,12,13,14);1-3,8-9H,(H,10,11)
InChIKeyPKHHLQGQKKMIEM-UHFFFAOYSA-N
XLogP3.16
TPSA114.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid?
The IUPAC name of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid (CID 146265325) is N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid?
The canonical SMILES for N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid is Clc1cccc(Cl)c1NC1=NCCN1.O=C(O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid?
The InChIKey is PKHHLQGQKKMIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N3.C7H6O4/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,4-5H2,(H2,12,13,14);1-3,8-9H,(H,10,11).
What are the key properties of N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid?
N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid has a molecular weight of 384.22 g/mol, XLogP of 3.16, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine;3,4-dihydroxybenzoic acid is sourced from PubChem (CID 146265325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).