4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide

C24H22N4O3 — CID 91650936

IUPAC4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C24H22N4O3/c1-17(29)27-21-7-2-18(3-8-21)4-11-23(30)28-22-9-5-20(6-10-22)24(31)26-16-19-12-14-25-15-13-19/h2-15H,16H2,1H3,(H,26,31)(H,27,29)(H,28,30)/b11-4+
InChIKeyMQKYVXMBHSBLII-NYYWCZLTSA-N
MW414.47 g/mol
LogP3.62
Rot. Bonds7

About 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide

4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 91650936) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID91650936
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1
InChIInChI=1S/C24H22N4O3/c1-17(29)27-21-7-2-18(3-8-21)4-11-23(30)28-22-9-5-20(6-10-22)24(31)26-16-19-12-14-25-15-13-19/h2-15H,16H2,1H3,(H,26,31)(H,27,29)(H,28,30)/b11-4+
InChIKeyMQKYVXMBHSBLII-NYYWCZLTSA-N
XLogP3.62
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.62
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

4-[3-(4-acetamidophenyl)prop-2-enoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 126807088
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
4-N-(4-methylphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047754
N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925788
N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
CID 35004982
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 17218767
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
N'-(4-acetamidophenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947860
(E)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 60556286
3-phenyl-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 3825702
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide (CID 91650936) is 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide is CC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is MQKYVXMBHSBLII-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-17(29)27-21-7-2-18(3-8-21)4-11-23(30)28-22-9-5-20(6-10-22)24(31)26-16-19-12-14-25-15-13-19/h2-15H,16H2,1H3,(H,26,31)(H,27,29)(H,28,30)/b11-4+.
What are the key properties of 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide?
4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 414.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 91650936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).