1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine

C26H31N5O2 — CID 111862687

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine
SMILESCc1ccccc1CN/C(=N\Cc1ccnc(N(C)C)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H31N5O2/c1-19-7-4-5-8-21(19)18-29-26(28-17-20-11-12-27-25(15-20)31(2)3)30-22-9-10-23-24(16-22)33-14-6-13-32-23/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H2,28,29,30)
InChIKeyFLXIQIXDYZYGLX-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.38
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111862687) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111862687
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine
SMILESCc1ccccc1CN/C(=N\Cc1ccnc(N(C)C)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H31N5O2/c1-19-7-4-5-8-21(19)18-29-26(28-17-20-11-12-27-25(15-20)31(2)3)30-22-9-10-23-24(16-22)33-14-6-13-32-23/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H2,28,29,30)
InChIKeyFLXIQIXDYZYGLX-UHFFFAOYSA-N
XLogP4.38
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
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)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111862685
3-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111862529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111862530
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111862604
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111862709
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111862589
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210020
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111861986
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771087
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359261
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111862377

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine (CID 111862687) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine is Cc1ccccc1CN/C(=N\Cc1ccnc(N(C)C)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is FLXIQIXDYZYGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-19-7-4-5-8-21(19)18-29-26(28-17-20-11-12-27-25(15-20)31(2)3)30-22-9-10-23-24(16-22)33-14-6-13-32-23/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 445.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111862687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).