2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide

C22H34N4O5 — CID 111872541

IUPAC2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide
SMILESCCNC(=O)C/N=C(\NCCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H34N4O5/c1-2-23-21(27)15-25-22(24-9-4-10-28-16-18-6-3-11-29-18)26-17-7-8-19-20(14-17)31-13-5-12-30-19/h7-8,14,18H,2-6,9-13,15-16H2,1H3,(H,23,27)(H2,24,25,26)
InChIKeyBHBNHPXWOLETBW-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.93
Rot. Bonds10

About 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide

2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide (PubChem CID 111872541) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide
PubChem CID111872541
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide
SMILESCCNC(=O)C/N=C(\NCCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H34N4O5/c1-2-23-21(27)15-25-22(24-9-4-10-28-16-18-6-3-11-29-18)26-17-7-8-19-20(14-17)31-13-5-12-30-19/h7-8,14,18H,2-6,9-13,15-16H2,1H3,(H,23,27)(H2,24,25,26)
InChIKeyBHBNHPXWOLETBW-UHFFFAOYSA-N
XLogP1.93
TPSA102.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.93
H-Bond Donors ≤ 53
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)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872524
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111860390
N-tert-butyl-2-[[[3-(cyclopropylmethoxy)propylamino]-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]acetamide
CID 111866664
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111872491
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)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872732
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111869512
2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111408536
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111869511
N-cyclopropyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111872718

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide?
The IUPAC name of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide (CID 111872541) is 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide is CCNC(=O)C/N=C(\NCCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide?
The InChIKey is BHBNHPXWOLETBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-2-23-21(27)15-25-22(24-9-4-10-28-16-18-6-3-11-29-18)26-17-7-8-19-20(14-17)31-13-5-12-30-19/h7-8,14,18H,2-6,9-13,15-16H2,1H3,(H,23,27)(H2,24,25,26).
What are the key properties of 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide?
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide has a molecular weight of 434.54 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide is sourced from PubChem (CID 111872541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).