3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide

C27H25Cl2N5O3 — CID 58986173

IUPAC3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide
SMILES[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C27H25Cl2N5O3/c1-32(26(37)19-6-2-5-18(15-19)25(30)36)13-4-14-33-24-21(29)7-3-8-22(24)34(27(33)31)16-23(35)17-9-11-20(28)12-10-17/h2-3,5-12,15,31H,4,13-14,16H2,1H3,(H2,30,36)/b31-27-
InChIKeyVHWLLDBDQHISJS-QVTSOHHYSA-N
MW538.44 g/mol
LogP4.37
Rot. Bonds9

About 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide

3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 58986173) has the molecular formula C27H25Cl2N5O3 and a molecular weight of 538.44 g/mol. Its IUPAC name is 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide
PubChem CID58986173
Molecular FormulaC27H25Cl2N5O3
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC Name3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide
SMILES[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C27H25Cl2N5O3/c1-32(26(37)19-6-2-5-18(15-19)25(30)36)13-4-14-33-24-21(29)7-3-8-22(24)34(27(33)31)16-23(35)17-9-11-20(28)12-10-17/h2-3,5-12,15,31H,4,13-14,16H2,1H3,(H2,30,36)/b31-27-
InChIKeyVHWLLDBDQHISJS-QVTSOHHYSA-N
XLogP4.37
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide (CID 58986173) is 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide is [H]/N=c1\n(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2n1CCCN(C)C(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide?
The InChIKey is VHWLLDBDQHISJS-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O3/c1-32(26(37)19-6-2-5-18(15-19)25(30)36)13-4-14-33-24-21(29)7-3-8-22(24)34(27(33)31)16-23(35)17-9-11-20(28)12-10-17/h2-3,5-12,15,31H,4,13-14,16H2,1H3,(H2,30,36)/b31-27-.
What are the key properties of 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide?
3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 538.44 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[7-chloro-3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]propyl]-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58986173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).