4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride

C20H21Cl2N5 — CID 67571124

IUPAC4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CC(NCCNc2cccc(Cl)c2)c2cnc[nH]2)cc1
InChIInChI=1S/C20H20ClN5.ClH/c21-17-2-1-3-18(11-17)24-8-9-25-19(20-13-23-14-26-20)10-15-4-6-16(12-22)7-5-15;/h1-7,11,13-14,19,24-25H,8-10H2,(H,23,26);1H
InChIKeyPLOWRZVPXIWBPN-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.34
Rot. Bonds8

About 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride

4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride (PubChem CID 67571124) has the molecular formula C20H21Cl2N5 and a molecular weight of 402.33 g/mol. Its IUPAC name is 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
PubChem CID67571124
Molecular FormulaC20H21Cl2N5
Molecular Weight402.33 g/mol
Exact Mass401.12
IUPAC Name4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(CC(NCCNc2cccc(Cl)c2)c2cnc[nH]2)cc1
InChIInChI=1S/C20H20ClN5.ClH/c21-17-2-1-3-18(11-17)24-8-9-25-19(20-13-23-14-26-20)10-15-4-6-16(12-22)7-5-15;/h1-7,11,13-14,19,24-25H,8-10H2,(H,23,26);1H
InChIKeyPLOWRZVPXIWBPN-UHFFFAOYSA-N
XLogP4.34
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride (CID 67571124) is 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(CC(NCCNc2cccc(Cl)c2)c2cnc[nH]2)cc1.
What is the InChIKey of 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
The InChIKey is PLOWRZVPXIWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5.ClH/c21-17-2-1-3-18(11-17)24-8-9-25-19(20-13-23-14-26-20)10-15-4-6-16(12-22)7-5-15;/h1-7,11,13-14,19,24-25H,8-10H2,(H,23,26);1H.
What are the key properties of 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride?
4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride has a molecular weight of 402.33 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-chloroanilino)ethylamino]-2-(1H-imidazol-5-yl)ethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 67571124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).