N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide

C12H24N2O3 — CID 81101560

IUPACN-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCC1CCOCO1
InChIInChI=1S/C12H24N2O3/c1-3-10(2)14-12(15)4-6-13-8-11-5-7-16-9-17-11/h10-11,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyFBFSHXJCIKMKGM-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.64
Rot. Bonds7

About N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide

N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide (PubChem CID 81101560) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide
PubChem CID81101560
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC NameN-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCC1CCOCO1
InChIInChI=1S/C12H24N2O3/c1-3-10(2)14-12(15)4-6-13-8-11-5-7-16-9-17-11/h10-11,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyFBFSHXJCIKMKGM-UHFFFAOYSA-N
XLogP0.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.64
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-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide?
The IUPAC name of N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide (CID 81101560) is N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide is CCC(C)NC(=O)CCNCC1CCOCO1.
What is the InChIKey of N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide?
The InChIKey is FBFSHXJCIKMKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-10(2)14-12(15)4-6-13-8-11-5-7-16-9-17-11/h10-11,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide?
N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide has a molecular weight of 244.33 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(1,3-dioxan-4-ylmethylamino)propanamide is sourced from PubChem (CID 81101560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).