tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate

C24H28Cl2N4O2 — CID 97177022

IUPACtert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28Cl2N4O2/c1-16-14-28(11-12-29(16)23(31)32-24(2,3)4)22-27-20-7-5-6-8-21(20)30(22)15-17-13-18(25)9-10-19(17)26/h5-10,13,16H,11-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyHERVRUZPGFXRKC-INIZCTEOSA-N
MW475.42 g/mol
LogP5.84
Rot. Bonds3

About tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 97177022) has the molecular formula C24H28Cl2N4O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
PubChem CID97177022
Molecular FormulaC24H28Cl2N4O2
Molecular Weight475.42 g/mol
Exact Mass474.16
IUPAC Nametert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H28Cl2N4O2/c1-16-14-28(11-12-29(16)23(31)32-24(2,3)4)22-27-20-7-5-6-8-21(20)30(22)15-17-13-18(25)9-10-19(17)26/h5-10,13,16H,11-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyHERVRUZPGFXRKC-INIZCTEOSA-N
XLogP5.84
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate (CID 97177022) is tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HERVRUZPGFXRKC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2/c1-16-14-28(11-12-29(16)23(31)32-24(2,3)4)22-27-20-7-5-6-8-21(20)30(22)15-17-13-18(25)9-10-19(17)26/h5-10,13,16H,11-12,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 475.42 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[1-[(2,5-dichlorophenyl)methyl]benzimidazol-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97177022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).