N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

C23H37N7O2 — CID 111367543

IUPACN-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H37N7O2/c1-6-7-10-24-23(25-16-22-27-26-18(2)28(22)3)30-13-11-29(12-14-30)17-19-8-9-20(31-4)21(15-19)32-5/h8-9,15H,6-7,10-14,16-17H2,1-5H3,(H,24,25)
InChIKeyNZDLYYURPSOVLY-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.20
Rot. Bonds9

About N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111367543) has the molecular formula C23H37N7O2 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111367543
Molecular FormulaC23H37N7O2
Molecular Weight443.60 g/mol
Exact Mass443.30
IUPAC NameN-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H37N7O2/c1-6-7-10-24-23(25-16-22-27-26-18(2)28(22)3)30-13-11-29(12-14-30)17-19-8-9-20(31-4)21(15-19)32-5/h8-9,15H,6-7,10-14,16-17H2,1-5H3,(H,24,25)
InChIKeyNZDLYYURPSOVLY-UHFFFAOYSA-N
XLogP2.20
TPSA80.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]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

N-butyl-4-[(2,5-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111303553
4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111367541
N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111361054
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961234
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111421335
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589557
2-[4-[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366601
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378489
4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111357418
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111347562
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111367543) is N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is CCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is NZDLYYURPSOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2/c1-6-7-10-24-23(25-16-22-27-26-18(2)28(22)3)30-13-11-29(12-14-30)17-19-8-9-20(31-4)21(15-19)32-5/h8-9,15H,6-7,10-14,16-17H2,1-5H3,(H,24,25).
What are the key properties of N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 443.60 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111367543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).