1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine

C19H28N4O2 — CID 111918611

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C19H28N4O2/c1-20-19(21-11-14-6-7-17-18(10-14)25-13-24-17)22-15-8-9-23(12-15)16-4-2-3-5-16/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H2,20,21,22)
InChIKeyFFJXGZGGYFJMOL-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.10
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine (PubChem CID 111918611) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
PubChem CID111918611
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C19H28N4O2/c1-20-19(21-11-14-6-7-17-18(10-14)25-13-24-17)22-15-8-9-23(12-15)16-4-2-3-5-16/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H2,20,21,22)
InChIKeyFFJXGZGGYFJMOL-UHFFFAOYSA-N
XLogP2.10
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-dioxaindan-5-ylmethyl)cyclopentanamine
CID 871518
2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5,6-dimethylpyrimidin-4(3H)-one
CID 135515832
4-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperazine-1-carbothioamide
CID 773148
4-(1,3-benzodioxol-5-ylmethyl)-N-(propan-2-yl)piperazine-1-carbothioamide
CID 714646
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 2574742
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazole
CID 3086495
1-[1-(1,3-Benzodioxol-5-ylmethyl)-5,5-dimethyl-2-oxo-3-(propan-2-yl)imidazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
CID 3731329
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propylpyrimidin-4(3H)-one
CID 135400081
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 135848142
1-(1,3-Benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[3-(dimethylamino)propyl]urea
CID 1912416
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-isopropyl-3H-pyrimidin-4-one
CID 135477217

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine (CID 111918611) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine is C/N=C(\NCc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
The InChIKey is FFJXGZGGYFJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-20-19(21-11-14-6-7-17-18(10-14)25-13-24-17)22-15-8-9-23(12-15)16-4-2-3-5-16/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine has a molecular weight of 344.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine is sourced from PubChem (CID 111918611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).