2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine

C20H31N3O3 — CID 111080703

IUPAC2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H31N3O3/c1-2-24-12-6-11-22-19(21)23-14-20(9-4-3-5-10-20)16-7-8-17-18(13-16)26-15-25-17/h7-8,13H,2-6,9-12,14-15H2,1H3,(H3,21,22,23)
InChIKeyKCOVKNFMQOGWNW-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.95
Rot. Bonds8

About 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine (PubChem CID 111080703) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
PubChem CID111080703
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C20H31N3O3/c1-2-24-12-6-11-22-19(21)23-14-20(9-4-3-5-10-20)16-7-8-17-18(13-16)26-15-25-17/h7-8,13H,2-6,9-12,14-15H2,1H3,(H3,21,22,23)
InChIKeyKCOVKNFMQOGWNW-UHFFFAOYSA-N
XLogP2.95
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111037664
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 110926705
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine
CID 111091037
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405731
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111080706
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 111335934
1-(3-ethoxypropyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088638
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
(3R)-N'-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551284
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111852398

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine (CID 111080703) is 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine is CCOCCCN/C(N)=N/CC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine?
The InChIKey is KCOVKNFMQOGWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-24-12-6-11-22-19(21)23-14-20(9-4-3-5-10-20)16-7-8-17-18(13-16)26-15-25-17/h7-8,13H,2-6,9-12,14-15H2,1H3,(H3,21,22,23).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine?
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine has a molecular weight of 361.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111080703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).