[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C23H30N3O4+ — CID 9338752

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C23H29N3O4/c1-15-10-16(2)23(17(3)11-15)25-22(28)14-26(4)13-21(27)24-18-6-7-19-20(12-18)30-9-5-8-29-19/h6-7,10-12H,5,8-9,13-14H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyIPURVVYWEMNNLF-UHFFFAOYSA-O
MW412.51 g/mol
LogP1.87
Rot. Bonds6

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9338752) has the molecular formula C23H30N3O4+ and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9338752
Molecular FormulaC23H30N3O4+
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1
InChIInChI=1S/C23H29N3O4/c1-15-10-16(2)23(17(3)11-15)25-22(28)14-26(4)13-21(27)24-18-6-7-19-20(12-18)30-9-5-8-29-19/h6-7,10-12H,5,8-9,13-14H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyIPURVVYWEMNNLF-UHFFFAOYSA-O
XLogP1.87
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339538
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 32511589
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
(2,4-dichlorophenyl)methyl-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methylazanium
CID 9196894
2-(2-chloro-4,6-dimethylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 42125199
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982114
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9338752) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc3c(c2)OCCCO3)c(C)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is IPURVVYWEMNNLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4/c1-15-10-16(2)23(17(3)11-15)25-22(28)14-26(4)13-21(27)24-18-6-7-19-20(12-18)30-9-5-8-29-19/h6-7,10-12H,5,8-9,13-14H2,1-4H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 412.51 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9338752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).