N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline

C21H25Cl2N3 — CID 57061916

IUPACN-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline
SMILESCCCCN1CCN=C1CN(Cc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2N3/c1-2-3-12-25-13-11-24-21(25)16-26(15-17-7-5-4-6-8-17)20-10-9-18(22)14-19(20)23/h4-10,14H,2-3,11-13,15-16H2,1H3
InChIKeyGRFZXVYCZGYNMR-UHFFFAOYSA-N
MW390.36 g/mol
LogP5.51
Rot. Bonds8

About N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline

N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline (PubChem CID 57061916) has the molecular formula C21H25Cl2N3 and a molecular weight of 390.36 g/mol. Its IUPAC name is N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline.

Molecular Properties

Compound NameN-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline
PubChem CID57061916
Molecular FormulaC21H25Cl2N3
Molecular Weight390.36 g/mol
Exact Mass389.14
IUPAC NameN-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline
SMILESCCCCN1CCN=C1CN(Cc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2N3/c1-2-3-12-25-13-11-24-21(25)16-26(15-17-7-5-4-6-8-17)20-10-9-18(22)14-19(20)23/h4-10,14H,2-3,11-13,15-16H2,1H3
InChIKeyGRFZXVYCZGYNMR-UHFFFAOYSA-N
XLogP5.51
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline?
The IUPAC name of N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline (CID 57061916) is N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline.
What is the SMILES notation for N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline?
The canonical SMILES for N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline is CCCCN1CCN=C1CN(Cc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline?
The InChIKey is GRFZXVYCZGYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3/c1-2-3-12-25-13-11-24-21(25)16-26(15-17-7-5-4-6-8-17)20-10-9-18(22)14-19(20)23/h4-10,14H,2-3,11-13,15-16H2,1H3.
What are the key properties of N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline?
N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline has a molecular weight of 390.36 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-butyl-4,5-dihydroimidazol-2-yl)methyl]-2,4-dichloroaniline is sourced from PubChem (CID 57061916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).