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

C23H31N3O5 — CID 111860930

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H31N3O5/c1-5-9-24-23(26-17-7-8-18-19(14-17)31-11-6-10-30-18)25-15-16-12-20(27-2)22(29-4)21(13-16)28-3/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H2,24,25,26)
InChIKeyVNTSIZOMSAHUBD-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.84
Rot. Bonds8

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111860930) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111860930
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H31N3O5/c1-5-9-24-23(26-17-7-8-18-19(14-17)31-11-6-10-30-18)25-15-16-12-20(27-2)22(29-4)21(13-16)28-3/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H2,24,25,26)
InChIKeyVNTSIZOMSAHUBD-UHFFFAOYSA-N
XLogP3.84
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111863707
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111872310
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111861198
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861654
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-(3,4-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)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
N-[N-(1,3-benzodioxol-5-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 46297958
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8012995
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111863869
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfanylethyl)guanidine
CID 111861558

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111860930) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is VNTSIZOMSAHUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-5-9-24-23(26-17-7-8-18-19(14-17)31-11-6-10-30-18)25-15-16-12-20(27-2)22(29-4)21(13-16)28-3/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 429.52 g/mol, XLogP of 3.84, 8 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-propyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111860930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).