ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide

C26H41FN4O3 — CID 178082948

IUPACethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide
SMILESCC.CNCCCNC=O.Cc1cc(NC(=O)C2CCC(C)O2)ccn1.Cc1cccc(F)c1
InChIInChI=1S/C12H16N2O2.C7H7F.C5H12N2O.C2H6/c1-8-7-10(5-6-13-8)14-12(15)11-4-3-9(2)16-11;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-8;1-2/h5-7,9,11H,3-4H2,1-2H3,(H,13,14,15);2-5H,1H3;5-6H,2-4H2,1H3,(H,7,8);1-2H3
InChIKeyURNCJLWZPBZLRF-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.40
Rot. Bonds7

About ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide

ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide (PubChem CID 178082948) has the molecular formula C26H41FN4O3 and a molecular weight of 476.64 g/mol. Its IUPAC name is ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide.

Molecular Properties

Compound Nameethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide
PubChem CID178082948
Molecular FormulaC26H41FN4O3
Molecular Weight476.64 g/mol
Exact Mass476.32
IUPAC Nameethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide
SMILESCC.CNCCCNC=O.Cc1cc(NC(=O)C2CCC(C)O2)ccn1.Cc1cccc(F)c1
InChIInChI=1S/C12H16N2O2.C7H7F.C5H12N2O.C2H6/c1-8-7-10(5-6-13-8)14-12(15)11-4-3-9(2)16-11;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-8;1-2/h5-7,9,11H,3-4H2,1-2H3,(H,13,14,15);2-5H,1H3;5-6H,2-4H2,1H3,(H,7,8);1-2H3
InChIKeyURNCJLWZPBZLRF-UHFFFAOYSA-N
XLogP4.40
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-methylbenzene;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 178083049
1-fluoro-3-methoxybenzene;N-[3-(methylamino)propyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;propane
CID 178082732
N-[3-(methylamino)propyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177358074
1-cyclopropyloxy-3-fluorobenzene;ethane;N-[2-(methylamino)ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177358071
5-methyl-N-[2-(methylaminomethyl)-4-pyridinyl]oxolane-2-carboxamide
CID 166160576
N-[2-(methylamino)ethyl]-4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 166159304
1,2-difluoro-3-methoxybenzene;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide;6-oxa-3-azabicyclo[3.1.1]heptane-3-carbaldehyde
CID 166159460
(5R)-N-[2-(hydroxymethyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 167211610
N-[2-(2-fluoro-1-hydroxyethyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 167211525
1-cyclopropyloxy-3-fluorobenzene;4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
CID 177357775
5-methyl-N-[2-[methyl-[2-(methylamino)acetyl]amino]-4-pyridinyl]oxolane-2-carboxamide
CID 166160891
N-(3-hydroxyphenyl)-5-methyloxolane-2-carboxamide
CID 81330062

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide?
The IUPAC name of ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide (CID 178082948) is ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide.
What is the SMILES notation for ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide?
The canonical SMILES for ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide is CC.CNCCCNC=O.Cc1cc(NC(=O)C2CCC(C)O2)ccn1.Cc1cccc(F)c1.
What is the InChIKey of ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide?
The InChIKey is URNCJLWZPBZLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C7H7F.C5H12N2O.C2H6/c1-8-7-10(5-6-13-8)14-12(15)11-4-3-9(2)16-11;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-8;1-2/h5-7,9,11H,3-4H2,1-2H3,(H,13,14,15);2-5H,1H3;5-6H,2-4H2,1H3,(H,7,8);1-2H3.
What are the key properties of ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide?
ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-3-methylbenzene;N-[3-(methylamino)propyl]formamide;5-methyl-N-(2-methyl-4-pyridinyl)oxolane-2-carboxamide is sourced from PubChem (CID 178082948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).