N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C24H30N4O4 — CID 55797339

IUPACN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc1
InChIInChI=1S/C24H30N4O4/c1-17(26-22(29)13-10-18-8-11-21(32-4)12-9-18)24(31)25-15-19-6-5-7-20(14-19)27-23(30)16-28(2)3/h5-14,17H,15-16H2,1-4H3,(H,25,31)(H,26,29)(H,27,30)/b13-10+
InChIKeyIMPGHURUBLIVDS-JLHYYAGUSA-N
MW438.53 g/mol
LogP2.03
Rot. Bonds10

About N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 55797339) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID55797339
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc1
InChIInChI=1S/C24H30N4O4/c1-17(26-22(29)13-10-18-8-11-21(32-4)12-9-18)24(31)25-15-19-6-5-7-20(14-19)27-23(30)16-28(2)3/h5-14,17H,15-16H2,1-4H3,(H,25,31)(H,26,29)(H,27,30)/b13-10+
InChIKeyIMPGHURUBLIVDS-JLHYYAGUSA-N
XLogP2.03
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163602
N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 55869460
N-(3-hydroxyphenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 78783119
N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51177311
N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
CID 55946553
[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111249856

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 55797339) is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc1.
What is the InChIKey of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is IMPGHURUBLIVDS-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17(26-22(29)13-10-18-8-11-21(32-4)12-9-18)24(31)25-15-19-6-5-7-20(14-19)27-23(30)16-28(2)3/h5-14,17H,15-16H2,1-4H3,(H,25,31)(H,26,29)(H,27,30)/b13-10+.
What are the key properties of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 438.53 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 55797339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).