4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide

C23H35N7O — CID 111133285

IUPAC4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H35N7O/c1-24-23(25-13-8-12-22-27-26-21-11-4-3-7-14-30(21)22)29-17-15-28(16-18-29)19-9-5-6-10-20(19)31-2/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H,24,25)
InChIKeyAMARACKZUYUDAI-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.34
Rot. Bonds6

About 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide

4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111133285) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
PubChem CID111133285
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H35N7O/c1-24-23(25-13-8-12-22-27-26-21-11-4-3-7-14-30(21)22)29-17-15-28(16-18-29)19-9-5-6-10-20(19)31-2/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H,24,25)
InChIKeyAMARACKZUYUDAI-UHFFFAOYSA-N
XLogP2.34
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-methyl-4-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110961370
4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110959978
N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111723899
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111325635
N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111419899
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111215190
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(4-methoxyphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide
CID 111242587
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
N-(4-ethoxybutyl)-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133555
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111682740
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133421

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide (CID 111133285) is 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide is C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is AMARACKZUYUDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-24-23(25-13-8-12-22-27-26-21-11-4-3-7-14-30(21)22)29-17-15-28(16-18-29)19-9-5-6-10-20(19)31-2/h5-6,9-10H,3-4,7-8,11-18H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide?
4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 425.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111133285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).