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

C20H30N4O4 — CID 111302215

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H30N4O4/c1-21-20(22-14-15-6-7-16(26-2)18(13-15)27-3)24-10-8-23(9-11-24)19(25)17-5-4-12-28-17/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H,21,22)
InChIKeyDRXCJHINHONDRT-UHFFFAOYSA-N
MW390.48 g/mol
LogP1.10
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302215) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302215
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H30N4O4/c1-21-20(22-14-15-6-7-16(26-2)18(13-15)27-3)24-10-8-23(9-11-24)19(25)17-5-4-12-28-17/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H,21,22)
InChIKeyDRXCJHINHONDRT-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301127
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301126
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301611
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301856
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-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302680
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
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
2-(3,4-dimethoxyphenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]acetamide
CID 108558758
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302215) is N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCc1ccc(OC)c(OC)c1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is DRXCJHINHONDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-21-20(22-14-15-6-7-16(26-2)18(13-15)27-3)24-10-8-23(9-11-24)19(25)17-5-4-12-28-17/h6-7,13,17H,4-5,8-12,14H2,1-3H3,(H,21,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 390.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).