N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine

C18H18Cl2N6O2 — CID 68710531

IUPACN-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine
SMILESNCCc1c(-c2ccc(Cl)cc2Cl)ncn1CCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H18Cl2N6O2/c19-12-1-3-14(15(20)9-12)18-16(5-6-21)25(11-24-18)8-7-22-17-4-2-13(10-23-17)26(27)28/h1-4,9-11H,5-8,21H2,(H,22,23)
InChIKeyHZIZWCGXEPCLDN-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.77
Rot. Bonds8

About N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine

N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 68710531) has the molecular formula C18H18Cl2N6O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine
PubChem CID68710531
Molecular FormulaC18H18Cl2N6O2
Molecular Weight421.29 g/mol
Exact Mass420.09
IUPAC NameN-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine
SMILESNCCc1c(-c2ccc(Cl)cc2Cl)ncn1CCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C18H18Cl2N6O2/c19-12-1-3-14(15(20)9-12)18-16(5-6-21)25(11-24-18)8-7-22-17-4-2-13(10-23-17)26(27)28/h1-4,9-11H,5-8,21H2,(H,22,23)
InChIKeyHZIZWCGXEPCLDN-UHFFFAOYSA-N
XLogP3.77
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine (CID 68710531) is N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine is NCCc1c(-c2ccc(Cl)cc2Cl)ncn1CCNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is HZIZWCGXEPCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O2/c19-12-1-3-14(15(20)9-12)18-16(5-6-21)25(11-24-18)8-7-22-17-4-2-13(10-23-17)26(27)28/h1-4,9-11H,5-8,21H2,(H,22,23).
What are the key properties of N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine?
N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 421.29 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-aminoethyl)-4-(2,4-dichlorophenyl)imidazol-1-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 68710531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).