N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide

C25H25N3O4 — CID 55899785

IUPACN-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCNC(=O)/C=C/c3ccco3)c2)cc1
InChIInChI=1S/C25H25N3O4/c1-18-7-9-20(10-8-18)25(31)28-21-5-2-4-19(16-21)17-27-24(30)13-14-26-23(29)12-11-22-6-3-15-32-22/h2-12,15-16H,13-14,17H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b12-11+
InChIKeyQUGOGJKEEODXJS-VAWYXSNFSA-N
MW431.49 g/mol
LogP3.68
Rot. Bonds9

About N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide

N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide (PubChem CID 55899785) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide
PubChem CID55899785
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCNC(=O)/C=C/c3ccco3)c2)cc1
InChIInChI=1S/C25H25N3O4/c1-18-7-9-20(10-8-18)25(31)28-21-5-2-4-19(16-21)17-27-24(30)13-14-26-23(29)12-11-22-6-3-15-32-22/h2-12,15-16H,13-14,17H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b12-11+
InChIKeyQUGOGJKEEODXJS-VAWYXSNFSA-N
XLogP3.68
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[3-[3-(furan-2-yl)prop-2-enoylamino]propanoylamino]benzamide
CID 55802124
3-(furan-2-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 963854
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 55616568
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
CID 51121587
N-[3-[(furan-2-ylmethylamino)methyl]phenyl]-4-methylbenzamide
CID 17451164
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
N-[3-(difluoromethoxy)phenyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 55742167
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956718
N'-[3-(furan-2-yl)prop-2-enoyl]-4-methylbenzohydrazide
CID 5254255
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-methoxyethoxy)-4-methylphenyl]propanamide
CID 55891984

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide (CID 55899785) is N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCNC(=O)/C=C/c3ccco3)c2)cc1.
What is the InChIKey of N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide?
The InChIKey is QUGOGJKEEODXJS-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-18-7-9-20(10-8-18)25(31)28-21-5-2-4-19(16-21)17-27-24(30)13-14-26-23(29)12-11-22-6-3-15-32-22/h2-12,15-16H,13-14,17H2,1H3,(H,26,29)(H,27,30)(H,28,31)/b12-11+.
What are the key properties of N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide?
N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide has a molecular weight of 431.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 55899785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).