N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide

C27H37N5O3 — CID 134108651

IUPACN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCOc1cccc(N2CCN(/C(=N\CC3CCCC(CN)C3)Nc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C27H37N5O3/c1-33-24-7-3-6-23(16-24)31-10-12-32(13-11-31)27(29-18-21-5-2-4-20(14-21)17-28)30-22-8-9-25-26(15-22)35-19-34-25/h3,6-9,15-16,20-21H,2,4-5,10-14,17-19,28H2,1H3,(H,29,30)
InChIKeyHIXWBCDLYBMXMM-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.78
Rot. Bonds6

About N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide

N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 134108651) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID134108651
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC NameN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide
SMILESCOc1cccc(N2CCN(/C(=N\CC3CCCC(CN)C3)Nc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C27H37N5O3/c1-33-24-7-3-6-23(16-24)31-10-12-32(13-11-31)27(29-18-21-5-2-4-20(14-21)17-28)30-22-8-9-25-26(15-22)35-19-34-25/h3,6-9,15-16,20-21H,2,4-5,10-14,17-19,28H2,1H3,(H,29,30)
InChIKeyHIXWBCDLYBMXMM-UHFFFAOYSA-N
XLogP3.78
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
CID 134108641
N-cyclobutyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119153328
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide
CID 134111567
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
CID 134108635
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111380956
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134088793
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide (CID 134108651) is N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide is COc1cccc(N2CCN(/C(=N\CC3CCCC(CN)C3)Nc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is HIXWBCDLYBMXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-33-24-7-3-6-23(16-24)31-10-12-32(13-11-31)27(29-18-21-5-2-4-20(14-21)17-28)30-22-8-9-25-26(15-22)35-19-34-25/h3,6-9,15-16,20-21H,2,4-5,10-14,17-19,28H2,1H3,(H,29,30).
What are the key properties of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide?
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 479.63 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 134108651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).