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

C24H30N4O4 — CID 134108635

IUPAC1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
SMILESNCC1CCCC(CN/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H30N4O4/c25-11-16-2-1-3-17(8-16)12-26-24(28-19-5-7-21-23(10-19)32-15-30-21)27-13-18-4-6-20-22(9-18)31-14-29-20/h4-7,9-10,16-17H,1-3,8,11-15,25H2,(H2,26,27,28)
InChIKeyNNMCNMVSQAQLMV-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.47
Rot. Bonds6

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

1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine (PubChem CID 134108635) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
PubChem CID134108635
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine
SMILESNCC1CCCC(CN/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C24H30N4O4/c25-11-16-2-1-3-17(8-16)12-26-24(28-19-5-7-21-23(10-19)32-15-30-21)27-13-18-4-6-20-22(9-18)31-14-29-20/h4-7,9-10,16-17H,1-3,8,11-15,25H2,(H2,26,27,28)
InChIKeyNNMCNMVSQAQLMV-UHFFFAOYSA-N
XLogP3.47
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
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

2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119148888
1-(2-aminoethyl)-3-(1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 134088763
N'-[[3-(aminomethyl)cyclohexyl]methyl]-N-(1,3-benzodioxol-5-yl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
CID 134108641
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
1-(3-acetylphenyl)-3-[[3-(aminomethyl)cyclohexyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 134091835
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136430
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(furan-2-ylmethyl)guanidine
CID 111491398
1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine
CID 134099515

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine?
The IUPAC name of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine (CID 134108635) is 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine?
The canonical SMILES for 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine is NCC1CCCC(CN/C(=N\Cc2ccc3c(c2)OCO3)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine?
The InChIKey is NNMCNMVSQAQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c25-11-16-2-1-3-17(8-16)12-26-24(28-19-5-7-21-23(10-19)32-15-30-21)27-13-18-4-6-20-22(9-18)31-14-29-20/h4-7,9-10,16-17H,1-3,8,11-15,25H2,(H2,26,27,28).
What are the key properties of 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine?
1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine has a molecular weight of 438.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)cyclohexyl]methyl]-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)guanidine is sourced from PubChem (CID 134108635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).