N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H33N5O2 — CID 111302743

IUPACN'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H33N5O2/c1-17-16-18-6-3-4-7-19(18)27(17)10-9-24-22(23-2)26-13-11-25(12-14-26)21(28)20-8-5-15-29-20/h3-4,6-7,17,20H,5,8-16H2,1-2H3,(H,23,24)
InChIKeyTUBXDDVYESMDIE-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.34
Rot. Bonds4

About N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302743) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302743
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCCN1c2ccccc2CC1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H33N5O2/c1-17-16-18-6-3-4-7-19(18)27(17)10-9-24-22(23-2)26-13-11-25(12-14-26)21(28)20-8-5-15-29-20/h3-4,6-7,17,20H,5,8-16H2,1-2H3,(H,23,24)
InChIKeyTUBXDDVYESMDIE-UHFFFAOYSA-N
XLogP1.34
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119131907
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302030
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 155947049
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436451
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381
tert-butyl N-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111302942
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N-(3,3-dimethylbutyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300975

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302743) is N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(/NCCN1c2ccccc2CC1C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is TUBXDDVYESMDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-16-18-6-3-4-7-19(18)27(17)10-9-24-22(23-2)26-13-11-25(12-14-26)21(28)20-8-5-15-29-20/h3-4,6-7,17,20H,5,8-16H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).