N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide

C19H30N6O4 — CID 145147032

IUPACN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C19H30N6O4/c1-12-10-17(21-7-3-6-20-13(2)26)24-18(22-12)25-19(27)23-14-4-5-15-16(11-14)29-9-8-28-15/h4-5,11-12,17-18,21-22,24H,3,6-10H2,1-2H3,(H,20,26)(H2,23,25,27)
InChIKeyGUEYAKFFZURSRT-UHFFFAOYSA-N
MW406.49 g/mol
LogP0.28
Rot. Bonds7

About N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide

N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 145147032) has the molecular formula C19H30N6O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
PubChem CID145147032
Molecular FormulaC19H30N6O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)OCCO3)N1
InChIInChI=1S/C19H30N6O4/c1-12-10-17(21-7-3-6-20-13(2)26)24-18(22-12)25-19(27)23-14-4-5-15-16(11-14)29-9-8-28-15/h4-5,11-12,17-18,21-22,24H,3,6-10H2,1-2H3,(H,20,26)(H2,23,25,27)
InChIKeyGUEYAKFFZURSRT-UHFFFAOYSA-N
XLogP0.28
TPSA124.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[2-(methanesulfonamido)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 145147031
N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 134297624
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
N-butyl-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 3220602
3-acetamido-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]propanamide
CID 110606365
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297430
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
CID 145147158
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 145147032) is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is CC(=O)NCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)OCCO3)N1.
What is the InChIKey of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The InChIKey is GUEYAKFFZURSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O4/c1-12-10-17(21-7-3-6-20-13(2)26)24-18(22-12)25-19(27)23-14-4-5-15-16(11-14)29-9-8-28-15/h4-5,11-12,17-18,21-22,24H,3,6-10H2,1-2H3,(H,20,26)(H2,23,25,27).
What are the key properties of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 0.28, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 145147032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).