2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide

C24H35N3O2 — CID 142931774

IUPAC2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide
SMILESC=C(C)CCC(=C)C.CN.O=C(Nc1ccc(N2CCCC2)cc1)c1ccco1
InChIInChI=1S/C15H16N2O2.C8H14.CH5N/c18-15(14-4-3-11-19-14)16-12-5-7-13(8-6-12)17-9-1-2-10-17;1-7(2)5-6-8(3)4;1-2/h3-8,11H,1-2,9-10H2,(H,16,18);1,3,5-6H2,2,4H3;2H2,1H3
InChIKeyDIFKWIQRLWSEOS-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.63
Rot. Bonds6

About 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide

2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide (PubChem CID 142931774) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide
PubChem CID142931774
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide
SMILESC=C(C)CCC(=C)C.CN.O=C(Nc1ccc(N2CCCC2)cc1)c1ccco1
InChIInChI=1S/C15H16N2O2.C8H14.CH5N/c18-15(14-4-3-11-19-14)16-12-5-7-13(8-6-12)17-9-1-2-10-17;1-7(2)5-6-8(3)4;1-2/h3-8,11H,1-2,9-10H2,(H,16,18);1,3,5-6H2,2,4H3;2H2,1H3
InChIKeyDIFKWIQRLWSEOS-UHFFFAOYSA-N
XLogP5.63
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26243989
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 7032662
N-[4-(4-benzylpiperidin-1-yl)phenyl]furan-2-carboxamide
CID 112985405
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42908988
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)furan-2-carboxamide
CID 71789966
N-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)phenyl]furan-2-carboxamide
CID 110666832
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 108986173
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-yl)phenyl]furan-2-carboxamide
CID 29131410
N-[4-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 9035306

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide?
The IUPAC name of 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide (CID 142931774) is 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide.
What is the SMILES notation for 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide?
The canonical SMILES for 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide is C=C(C)CCC(=C)C.CN.O=C(Nc1ccc(N2CCCC2)cc1)c1ccco1.
What is the InChIKey of 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide?
The InChIKey is DIFKWIQRLWSEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.C8H14.CH5N/c18-15(14-4-3-11-19-14)16-12-5-7-13(8-6-12)17-9-1-2-10-17;1-7(2)5-6-8(3)4;1-2/h3-8,11H,1-2,9-10H2,(H,16,18);1,3,5-6H2,2,4H3;2H2,1H3.
What are the key properties of 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide?
2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide has a molecular weight of 397.56 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexa-1,5-diene;methanamine;N-(4-pyrrolidin-1-ylphenyl)furan-2-carboxamide is sourced from PubChem (CID 142931774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).