N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide

C26H28N4O4 — CID 58408070

IUPACN-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)c2coc(Nc3ccc(N4CCN(C)CC4)cc3OC)c2)c1
InChIInChI=1S/C26H28N4O4/c1-4-24(31)27-20-7-5-6-18(14-20)26(32)19-15-25(34-17-19)28-22-9-8-21(16-23(22)33-3)30-12-10-29(2)11-13-30/h4-9,14-17,28H,1,10-13H2,2-3H3,(H,27,31)
InChIKeyRQDCDMAVALLGNH-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.14
Rot. Bonds8

About N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide

N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide (PubChem CID 58408070) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide
PubChem CID58408070
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)c2coc(Nc3ccc(N4CCN(C)CC4)cc3OC)c2)c1
InChIInChI=1S/C26H28N4O4/c1-4-24(31)27-20-7-5-6-18(14-20)26(32)19-15-25(34-17-19)28-22-9-8-21(16-23(22)33-3)30-12-10-29(2)11-13-30/h4-9,14-17,28H,1,10-13H2,2-3H3,(H,27,31)
InChIKeyRQDCDMAVALLGNH-UHFFFAOYSA-N
XLogP4.14
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide (CID 58408070) is N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)c2coc(Nc3ccc(N4CCN(C)CC4)cc3OC)c2)c1.
What is the InChIKey of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
The InChIKey is RQDCDMAVALLGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-24(31)27-20-7-5-6-18(14-20)26(32)19-15-25(34-17-19)28-22-9-8-21(16-23(22)33-3)30-12-10-29(2)11-13-30/h4-9,14-17,28H,1,10-13H2,2-3H3,(H,27,31).
What are the key properties of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58408070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).