4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide

C21H36N6O — CID 111133741

IUPAC4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCN1CCCN(C)CC1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C21H36N6O/c1-22-21(23-9-12-25-11-6-10-24(2)13-14-25)27-17-15-26(16-18-27)19-7-4-5-8-20(19)28-3/h4-5,7-8H,6,9-18H2,1-3H3,(H,22,23)
InChIKeyICQVDIQLSFFBDM-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.03
Rot. Bonds5

About 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide

4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111133741) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111133741
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCN1CCCN(C)CC1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C21H36N6O/c1-22-21(23-9-12-25-11-6-10-24(2)13-14-25)27-17-15-26(16-18-27)19-7-4-5-8-20(19)28-3/h4-5,7-8H,6,9-18H2,1-3H3,(H,22,23)
InChIKeyICQVDIQLSFFBDM-UHFFFAOYSA-N
XLogP1.03
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.03
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

4-(2-methoxyphenyl)-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111133017
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111238091
4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111290033
N-(4-ethoxybutyl)-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133555
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421
4-(2-methoxyphenyl)-N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide
CID 111132847
4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 111132814
N-[2-(furan-2-yl)ethyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133688

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide (CID 111133741) is 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide is C/N=C(/NCCN1CCCN(C)CC1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is ICQVDIQLSFFBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-22-21(23-9-12-25-11-6-10-24(2)13-14-25)27-17-15-26(16-18-27)19-7-4-5-8-20(19)28-3/h4-5,7-8H,6,9-18H2,1-3H3,(H,22,23).
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide?
4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 388.56 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111133741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).