N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C25H39N5O2 — CID 111300639

IUPACN'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CN2CCCCC2C)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H39N5O2/c1-20-6-3-4-12-30(20)19-22-10-8-21(9-11-22)18-27-25(26-2)29-15-13-28(14-16-29)24(31)23-7-5-17-32-23/h8-11,20,23H,3-7,12-19H2,1-2H3,(H,26,27)
InChIKeyLWJDMMIVYLUFGC-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.46
Rot. Bonds5

About N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300639) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300639
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC NameN'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(CN2CCCCC2C)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H39N5O2/c1-20-6-3-4-12-30(20)19-22-10-8-21(9-11-22)18-27-25(26-2)29-15-13-28(14-16-29)24(31)23-7-5-17-32-23/h8-11,20,23H,3-7,12-19H2,1-2H3,(H,26,27)
InChIKeyLWJDMMIVYLUFGC-UHFFFAOYSA-N
XLogP2.46
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.46
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-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
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-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301181
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740911
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N-[(2,4-dichlorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300426

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300639) is N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCc1ccc(CN2CCCCC2C)cc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is LWJDMMIVYLUFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-20-6-3-4-12-30(20)19-22-10-8-21(9-11-22)18-27-25(26-2)29-15-13-28(14-16-29)24(31)23-7-5-17-32-23/h8-11,20,23H,3-7,12-19H2,1-2H3,(H,26,27).
What are the key properties of N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 441.62 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).