2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid

C26H32Cl2N2O3 — CID 6736448

IUPAC2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C26H32Cl2N2O3/c1-17-12-18(2)23(24(31)32)20(13-17)15-26(3,4)25(33)30-9-5-8-29(10-11-30)16-19-6-7-21(27)22(28)14-19/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,31,32)
InChIKeyDFULJYBGZFGIPM-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.61
Rot. Bonds6

About 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid

2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid (PubChem CID 6736448) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
PubChem CID6736448
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC Name2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C26H32Cl2N2O3/c1-17-12-18(2)23(24(31)32)20(13-17)15-26(3,4)25(33)30-9-5-8-29(10-11-30)16-19-6-7-21(27)22(28)14-19/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,31,32)
InChIKeyDFULJYBGZFGIPM-UHFFFAOYSA-N
XLogP5.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
The IUPAC name of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid (CID 6736448) is 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
The canonical SMILES for 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)N2CCCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
The InChIKey is DFULJYBGZFGIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-17-12-18(2)23(24(31)32)20(13-17)15-26(3,4)25(33)30-9-5-8-29(10-11-30)16-19-6-7-21(27)22(28)14-19/h6-7,12-14H,5,8-11,15-16H2,1-4H3,(H,31,32).
What are the key properties of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid?
2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid has a molecular weight of 491.46 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3,4-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid is sourced from PubChem (CID 6736448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).