1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine

C15H22N4O3 — CID 134088763

IUPAC1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
SMILESNCCN/C(=N\CC1CCCO1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N4O3/c16-5-6-17-15(18-9-12-2-1-7-20-12)19-11-3-4-13-14(8-11)22-10-21-13/h3-4,8,12H,1-2,5-7,9-10,16H2,(H2,17,18,19)
InChIKeyFGQRVWPPDNPWJS-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.91
Rot. Bonds5

About 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine

1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 134088763) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
PubChem CID134088763
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
SMILESNCCN/C(=N\CC1CCCO1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N4O3/c16-5-6-17-15(18-9-12-2-1-7-20-12)19-11-3-4-13-14(8-11)22-10-21-13/h3-4,8,12H,1-2,5-7,9-10,16H2,(H2,17,18,19)
InChIKeyFGQRVWPPDNPWJS-UHFFFAOYSA-N
XLogP0.91
TPSA90.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111860390
methyl 4-[[N-(1,3-benzodioxol-5-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]carbamoyl]benzoate
CID 94090458
3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820214
4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820303
N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089754
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090068
N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089845
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50820263

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine (CID 134088763) is 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine is NCCN/C(=N\CC1CCCO1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FGQRVWPPDNPWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c16-5-6-17-15(18-9-12-2-1-7-20-12)19-11-3-4-13-14(8-11)22-10-21-13/h3-4,8,12H,1-2,5-7,9-10,16H2,(H2,17,18,19).
What are the key properties of 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine?
1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 306.37 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 134088763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).