2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H30F3N3O4 — CID 155866539

IUPAC2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1Cc2cccn2CC(CCOCC2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.C2HF3O2/c1-19(2)18(22)13-20-10-16(7-9-23-14-15-5-6-15)11-21-8-3-4-17(21)12-20;3-2(4,5)1(6)7/h3-4,8,15-16H,5-7,9-14H2,1-2H3;(H,6,7)
InChIKeyGOUITLFSHWVQCW-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155866539) has the molecular formula C20H30F3N3O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155866539
Molecular FormulaC20H30F3N3O4
Molecular Weight433.47 g/mol
Exact Mass433.22
IUPAC Name2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1Cc2cccn2CC(CCOCC2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.C2HF3O2/c1-19(2)18(22)13-20-10-16(7-9-23-14-15-5-6-15)11-21-8-3-4-17(21)12-20;3-2(4,5)1(6)7/h3-4,8,15-16H,5-7,9-14H2,1-2H3;(H,6,7)
InChIKeyGOUITLFSHWVQCW-UHFFFAOYSA-N
XLogP2.46
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N,N-dimethyl-2-[2-[2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155866514
N,N-dimethyl-2-[2-[2-(thiophen-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155866449
2-[2-[2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155866820
4-(2-methoxyethyl)-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866501
N,N-dimethyl-2-[2-[2-(1,3-thiazol-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethoxy]acetamide
CID 131695958
3-[[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-5-methyl-1,2-oxazole
CID 131695911
2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171693209
2-[2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 155866468
6-(cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
2-[2-[(2-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866850
7-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743188
N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155866539) is 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1Cc2cccn2CC(CCOCC2CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GOUITLFSHWVQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.C2HF3O2/c1-19(2)18(22)13-20-10-16(7-9-23-14-15-5-6-15)11-21-8-3-4-17(21)12-20;3-2(4,5)1(6)7/h3-4,8,15-16H,5-7,9-14H2,1-2H3;(H,6,7).
What are the key properties of 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.47 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclopropylmethoxy)ethyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).