1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine

C32H30Cl3N7O — CID 159082191

IUPAC1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine
SMILESClc1ccc2nc(Cl)[nH]c2c1.NCCCc1ccccc1.O=C1N(c2ccccc2)CCN1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H13ClN4O.C9H13N.C7H4Cl2N2/c17-11-6-7-13-14(10-11)19-15(18-13)21-9-8-20(16(21)22)12-4-2-1-3-5-12;10-8-4-7-9-5-2-1-3-6-9;8-4-1-2-5-6(3-4)11-7(9)10-5/h1-7,10H,8-9H2,(H,18,19);1-3,5-6H,4,7-8,10H2;1-3H,(H,10,11)
InChIKeyKAZOVTBCHHEZNQ-UHFFFAOYSA-N
MW635.00 g/mol
LogP8.11
Rot. Bonds5

About 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine

1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine (PubChem CID 159082191) has the molecular formula C32H30Cl3N7O and a molecular weight of 635.00 g/mol. Its IUPAC name is 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine
PubChem CID159082191
Molecular FormulaC32H30Cl3N7O
Molecular Weight635.00 g/mol
Exact Mass633.16
IUPAC Name1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine
SMILESClc1ccc2nc(Cl)[nH]c2c1.NCCCc1ccccc1.O=C1N(c2ccccc2)CCN1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C16H13ClN4O.C9H13N.C7H4Cl2N2/c17-11-6-7-13-14(10-11)19-15(18-13)21-9-8-20(16(21)22)12-4-2-1-3-5-12;10-8-4-7-9-5-2-1-3-6-9;8-4-1-2-5-6(3-4)11-7(9)10-5/h1-7,10H,8-9H2,(H,18,19);1-3,5-6H,4,7-8,10H2;1-3H,(H,10,11)
InChIKeyKAZOVTBCHHEZNQ-UHFFFAOYSA-N
XLogP8.11
TPSA106.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.00
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine?
The IUPAC name of 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine (CID 159082191) is 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine.
What is the SMILES notation for 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine?
The canonical SMILES for 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine is Clc1ccc2nc(Cl)[nH]c2c1.NCCCc1ccccc1.O=C1N(c2ccccc2)CCN1c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine?
The InChIKey is KAZOVTBCHHEZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O.C9H13N.C7H4Cl2N2/c17-11-6-7-13-14(10-11)19-15(18-13)21-9-8-20(16(21)22)12-4-2-1-3-5-12;10-8-4-7-9-5-2-1-3-6-9;8-4-1-2-5-6(3-4)11-7(9)10-5/h1-7,10H,8-9H2,(H,18,19);1-3,5-6H,4,7-8,10H2;1-3H,(H,10,11).
What are the key properties of 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine?
1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine has a molecular weight of 635.00 g/mol, XLogP of 8.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-benzimidazol-2-yl)-3-phenylimidazolidin-2-one;2,6-dichloro-1H-benzimidazole;3-phenylpropan-1-amine is sourced from PubChem (CID 159082191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).