2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H29ClF3N3O3 — CID 167766779

IUPAC2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCCN(CCCc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28ClN3O.C2HF3O2/c1-20(2)18(23)15-22-12-4-11-21(13-14-22)10-3-5-16-6-8-17(19)9-7-16;3-2(4,5)1(6)7/h6-9H,3-5,10-15H2,1-2H3;(H,6,7)
InChIKeyTXPNROGSAPAUAK-UHFFFAOYSA-N
MW451.92 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 167766779) has the molecular formula C20H29ClF3N3O3 and a molecular weight of 451.92 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID167766779
Molecular FormulaC20H29ClF3N3O3
Molecular Weight451.92 g/mol
Exact Mass451.18
IUPAC Name2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCCN(CCCc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28ClN3O.C2HF3O2/c1-20(2)18(23)15-22-12-4-11-21(13-14-22)10-3-5-16-6-8-17(19)9-7-16;3-2(4,5)1(6)7/h6-9H,3-5,10-15H2,1-2H3;(H,6,7)
InChIKeyTXPNROGSAPAUAK-UHFFFAOYSA-N
XLogP3.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 167766779) is 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCCN(CCCc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXPNROGSAPAUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O.C2HF3O2/c1-20(2)18(23)15-22-12-4-11-21(13-14-22)10-3-5-16-6-8-17(19)9-7-16;3-2(4,5)1(6)7/h6-9H,3-5,10-15H2,1-2H3;(H,6,7).
What are the key properties of 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 451.92 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)propyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167766779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).