1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride

C27H33ClN6O — CID 44531009

IUPAC1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(C2=NC3CCCCC3N2)cc1)Nc1ccc(C2=NC3CCCCC3N2)cc1
InChIInChI=1S/C27H32N6O.ClH/c34-27(28-19-13-9-17(10-14-19)25-30-21-5-1-2-6-22(21)31-25)29-20-15-11-18(12-16-20)26-32-23-7-3-4-8-24(23)33-26;/h9-16,21-24H,1-8H2,(H,30,31)(H,32,33)(H2,28,29,34);1H
InChIKeyOSVQJIMZLCADCA-UHFFFAOYSA-N
MW493.06 g/mol
LogP5.07
Rot. Bonds4

About 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride

1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride (PubChem CID 44531009) has the molecular formula C27H33ClN6O and a molecular weight of 493.06 g/mol. Its IUPAC name is 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride
PubChem CID44531009
Molecular FormulaC27H33ClN6O
Molecular Weight493.06 g/mol
Exact Mass492.24
IUPAC Name1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccc(C2=NC3CCCCC3N2)cc1)Nc1ccc(C2=NC3CCCCC3N2)cc1
InChIInChI=1S/C27H32N6O.ClH/c34-27(28-19-13-9-17(10-14-19)25-30-21-5-1-2-6-22(21)31-25)29-20-15-11-18(12-16-20)26-32-23-7-3-4-8-24(23)33-26;/h9-16,21-24H,1-8H2,(H,30,31)(H,32,33)(H2,28,29,34);1H
InChIKeyOSVQJIMZLCADCA-UHFFFAOYSA-N
XLogP5.07
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.06
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride?
The IUPAC name of 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride (CID 44531009) is 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride is Cl.O=C(Nc1ccc(C2=NC3CCCCC3N2)cc1)Nc1ccc(C2=NC3CCCCC3N2)cc1.
What is the InChIKey of 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride?
The InChIKey is OSVQJIMZLCADCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O.ClH/c34-27(28-19-13-9-17(10-14-19)25-30-21-5-1-2-6-22(21)31-25)29-20-15-11-18(12-16-20)26-32-23-7-3-4-8-24(23)33-26;/h9-16,21-24H,1-8H2,(H,30,31)(H,32,33)(H2,28,29,34);1H.
What are the key properties of 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride?
1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride has a molecular weight of 493.06 g/mol, XLogP of 5.07, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44531009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).