4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide

C23H40N6 — CID 111238091

IUPAC4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H40N6/c1-20-8-5-9-22(21(20)2)28-16-18-29(19-17-28)23(24-3)25-10-6-12-27-13-7-11-26(4)14-15-27/h5,8-9H,6-7,10-19H2,1-4H3,(H,24,25)
InChIKeyHIBZAMKGPSIRMJ-UHFFFAOYSA-N
MW400.62 g/mol
LogP2.03
Rot. Bonds5

About 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide

4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111238091) has the molecular formula C23H40N6 and a molecular weight of 400.62 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
PubChem CID111238091
Molecular FormulaC23H40N6
Molecular Weight400.62 g/mol
Exact Mass400.33
IUPAC Name4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCN1CCCN(C)CC1)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C23H40N6/c1-20-8-5-9-22(21(20)2)28-16-18-29(19-17-28)23(24-3)25-10-6-12-27-13-7-11-26(4)14-15-27/h5,8-9H,6-7,10-19H2,1-4H3,(H,24,25)
InChIKeyHIBZAMKGPSIRMJ-UHFFFAOYSA-N
XLogP2.03
TPSA37.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 111290033
4-benzyl-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide
CID 110959943
4-(2,3-dimethylphenyl)-N'-methyl-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111238400
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
4-(2-methoxyphenyl)-N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide
CID 111133741
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480279
4-(2-hydroxyphenyl)-N'-methyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111186234
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724117
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2-methyl-3-propylguanidine
CID 111833679
4-(2,3-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylpiperazine-1-carboximidamide
CID 111238333

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide (CID 111238091) is 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is C/N=C(/NCCCN1CCCN(C)CC1)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is HIBZAMKGPSIRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6/c1-20-8-5-9-22(21(20)2)28-16-18-29(19-17-28)23(24-3)25-10-6-12-27-13-7-11-26(4)14-15-27/h5,8-9H,6-7,10-19H2,1-4H3,(H,24,25).
What are the key properties of 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide?
4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 400.62 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111238091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).