1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C24H40N4O4 — CID 111872193

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCCCOCCOC)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C24H40N4O4/c1-3-10-28-11-8-20(19-28)18-26-24(25-9-4-12-30-16-15-29-2)27-21-6-7-22-23(17-21)32-14-5-13-31-22/h6-7,17,20H,3-5,8-16,18-19H2,1-2H3,(H2,25,26,27)
InChIKeyDNRZOUNBMHJOBN-UHFFFAOYSA-N
MW448.61 g/mol
LogP2.99
Rot. Bonds12

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111872193) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111872193
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(C/N=C(\NCCCOCCOC)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C24H40N4O4/c1-3-10-28-11-8-20(19-28)18-26-24(25-9-4-12-30-16-15-29-2)27-21-6-7-22-23(17-21)32-14-5-13-31-22/h6-7,17,20H,3-5,8-16,18-19H2,1-2H3,(H2,25,26,27)
InChIKeyDNRZOUNBMHJOBN-UHFFFAOYSA-N
XLogP2.99
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111871416
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111860390
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111872310
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111860608
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111871863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111872128
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111869512
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111494572
2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111869383
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111869511

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111872193) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(C/N=C(\NCCCOCCOC)Nc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is DNRZOUNBMHJOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-3-10-28-11-8-20(19-28)18-26-24(25-9-4-12-30-16-15-29-2)27-21-6-7-22-23(17-21)32-14-5-13-31-22/h6-7,17,20H,3-5,8-16,18-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 448.61 g/mol, XLogP of 2.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111872193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).