N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C9H16N2O3 — CID 43600685

IUPACN-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCNCCCNC(=O)C1=COCCO1
InChIInChI=1S/C9H16N2O3/c1-10-3-2-4-11-9(12)8-7-13-5-6-14-8/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeySZZWPNZQQFSYKY-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.40
Rot. Bonds5

About N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 43600685) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID43600685
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC NameN-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCNCCCNC(=O)C1=COCCO1
InChIInChI=1S/C9H16N2O3/c1-10-3-2-4-11-9(12)8-7-13-5-6-14-8/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeySZZWPNZQQFSYKY-UHFFFAOYSA-N
XLogP-0.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 43600685) is N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CNCCCNC(=O)C1=COCCO1.
What is the InChIKey of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is SZZWPNZQQFSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-10-3-2-4-11-9(12)8-7-13-5-6-14-8/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 200.24 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 43600685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).