N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide

C25H32N4O3 — CID 111302941

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(COc2ccccc2)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H32N4O3/c1-26-25(29-14-12-28(13-15-29)24(30)23-11-6-16-31-23)27-18-20-7-5-8-21(17-20)19-32-22-9-3-2-4-10-22/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,26,27)
InChIKeyZAWQJNRWHXDOMH-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.66
Rot. Bonds6

About N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide

N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111302941) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111302941
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(COc2ccccc2)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H32N4O3/c1-26-25(29-14-12-28(13-15-29)24(30)23-11-6-16-31-23)27-18-20-7-5-8-21(17-20)19-32-22-9-3-2-4-10-22/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,26,27)
InChIKeyZAWQJNRWHXDOMH-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.66
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

2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
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
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
2-methyl-N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111302098
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301181
N-[2-(3-fluorophenoxy)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301381

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111302941) is N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1cccc(COc2ccccc2)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is ZAWQJNRWHXDOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-26-25(29-14-12-28(13-15-29)24(30)23-11-6-16-31-23)27-18-20-7-5-8-21(17-20)19-32-22-9-3-2-4-10-22/h2-5,7-10,17,23H,6,11-16,18-19H2,1H3,(H,26,27).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 436.56 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111302941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).