N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H33N5O2 — CID 111301181

IUPACN'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccc2c(c1)CCCN2C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H33N5O2/c1-23-22(24-16-17-7-8-19-18(15-17)5-3-9-25(19)2)27-12-10-26(11-13-27)21(28)20-6-4-14-29-20/h7-8,15,20H,3-6,9-14,16H2,1-2H3,(H,23,24)
InChIKeyDYIDDAQPIRUOKX-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.47
Rot. Bonds3

About N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301181) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301181
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC NameN'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccc2c(c1)CCCN2C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H33N5O2/c1-23-22(24-16-17-7-8-19-18(15-17)5-3-9-25(19)2)27-12-10-26(11-13-27)21(28)20-6-4-14-29-20/h7-8,15,20H,3-6,9-14,16H2,1-2H3,(H,23,24)
InChIKeyDYIDDAQPIRUOKX-UHFFFAOYSA-N
XLogP1.47
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.47
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-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-methyl-4-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111300266
N'-methyl-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
ethyl 4-[N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164274
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301127
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300639

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301181) is N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(/NCc1ccc2c(c1)CCCN2C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is DYIDDAQPIRUOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-23-22(24-16-17-7-8-19-18(15-17)5-3-9-25(19)2)27-12-10-26(11-13-27)21(28)20-6-4-14-29-20/h7-8,15,20H,3-6,9-14,16H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 399.54 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).