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

C25H39N5O2 — CID 134108641

IUPACN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
SMILESNCC1CCCC(C/N=C(/Nc2ccc3c(c2)OCO3)N2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C25H39N5O2/c26-16-19-4-3-5-20(14-19)17-27-25(28-21-6-7-23-24(15-21)32-18-31-23)30-12-8-22(9-13-30)29-10-1-2-11-29/h6-7,15,19-20,22H,1-5,8-14,16-18,26H2,(H,27,28)
InChIKeyUCVXOWBZOASIBL-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.51
Rot. Bonds5

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

N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide (PubChem CID 134108641) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
PubChem CID134108641
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC NameN'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
SMILESNCC1CCCC(C/N=C(/Nc2ccc3c(c2)OCO3)N2CCC(N3CCCC3)CC2)C1
InChIInChI=1S/C25H39N5O2/c26-16-19-4-3-5-20(14-19)17-27-25(28-21-6-7-23-24(15-21)32-18-31-23)30-12-8-22(9-13-30)29-10-1-2-11-29/h6-7,15,19-20,22H,1-5,8-14,16-18,26H2,(H,27,28)
InChIKeyUCVXOWBZOASIBL-UHFFFAOYSA-N
XLogP3.51
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
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

N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 134108651
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
CID 134108635
N'-(2-aminoethyl)-N-(1,3-benzodioxol-5-yl)-4-(2-hydroxyethyl)piperazine-1-carboximidamide
CID 134088793
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(1,3-benzodioxol-5-yl)-4-methylpiperazine-1-carboximidamide
CID 134111567
1-(1,3-benzodioxol-5-yl)-3-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]urea
CID 27241041
1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 134088763
2-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 115486420
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoacetyl]piperidine-4-carboxamide
CID 44996912
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 120728107
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopropyl-3-phenylguanidine
CID 134090961
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134091938

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide (CID 134108641) is N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide is NCC1CCCC(C/N=C(/Nc2ccc3c(c2)OCO3)N2CCC(N3CCCC3)CC2)C1.
What is the InChIKey of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide?
The InChIKey is UCVXOWBZOASIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c26-16-19-4-3-5-20(14-19)17-27-25(28-21-6-7-23-24(15-21)32-18-31-23)30-12-8-22(9-13-30)29-10-1-2-11-29/h6-7,15,19-20,22H,1-5,8-14,16-18,26H2,(H,27,28).
What are the key properties of N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide?
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide has a molecular weight of 441.62 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide is sourced from PubChem (CID 134108641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).