1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride

C21H25ClN6O — CID 44531005

IUPAC1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
SMILESCN1CCN=C1c1ccc(NC(=O)Nc2ccc(C3=NCCN3C)cc2)cc1.Cl
InChIInChI=1S/C21H24N6O.ClH/c1-26-13-11-22-19(26)15-3-7-17(8-4-15)24-21(28)25-18-9-5-16(6-10-18)20-23-12-14-27(20)2;/h3-10H,11-14H2,1-2H3,(H2,24,25,28);1H
InChIKeyVFLWFQVABLZVHK-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.14
Rot. Bonds4

About 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride

1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride (PubChem CID 44531005) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
PubChem CID44531005
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride
SMILESCN1CCN=C1c1ccc(NC(=O)Nc2ccc(C3=NCCN3C)cc2)cc1.Cl
InChIInChI=1S/C21H24N6O.ClH/c1-26-13-11-22-19(26)15-3-7-17(8-4-15)24-21(28)25-18-9-5-16(6-10-18)20-23-12-14-27(20)2;/h3-10H,11-14H2,1-2H3,(H2,24,25,28);1H
InChIKeyVFLWFQVABLZVHK-UHFFFAOYSA-N
XLogP3.14
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride?
The IUPAC name of 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride (CID 44531005) is 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride is CN1CCN=C1c1ccc(NC(=O)Nc2ccc(C3=NCCN3C)cc2)cc1.Cl.
What is the InChIKey of 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride?
The InChIKey is VFLWFQVABLZVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.ClH/c1-26-13-11-22-19(26)15-3-7-17(8-4-15)24-21(28)25-18-9-5-16(6-10-18)20-23-12-14-27(20)2;/h3-10H,11-14H2,1-2H3,(H2,24,25,28);1H.
What are the key properties of 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride?
1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44531005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).