N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide

C22H25N3O4 — CID 17227294

IUPACN-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O4/c1-4-29-19-12-5-16(6-13-19)7-14-20(26)24-25-22(28)17-8-10-18(11-9-17)23-21(27)15(2)3/h5-15H,4H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)/b14-7+
InChIKeyJKTWTPNCCRUMGD-VGOFMYFVSA-N
MW395.46 g/mol
LogP3.15
Rot. Bonds7

About N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide

N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide (PubChem CID 17227294) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
PubChem CID17227294
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O4/c1-4-29-19-12-5-16(6-13-19)7-14-20(26)24-25-22(28)17-8-10-18(11-9-17)23-21(27)15(2)3/h5-15H,4H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)/b14-7+
InChIKeyJKTWTPNCCRUMGD-VGOFMYFVSA-N
XLogP3.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylbenzamide
CID 17234449
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314781
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
(E)-3-(4-ethoxyphenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 17227698
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3-methylbutoxy)benzohydrazide
CID 17195627
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2,4-dimethylbenzohydrazide
CID 9276376
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide (CID 17227294) is N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide is CCOc1ccc(/C=C/C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The InChIKey is JKTWTPNCCRUMGD-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-29-19-12-5-16(6-13-19)7-14-20(26)24-25-22(28)17-8-10-18(11-9-17)23-21(27)15(2)3/h5-15H,4H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)/b14-7+.
What are the key properties of N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide has a molecular weight of 395.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 17227294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).