propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate

C19H24N2O4 — CID 171822016

IUPACpropan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
SMILESC=C(NC/C=C/C(=O)OC(C)C)C(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C19H24N2O4/c1-13(2)25-18(23)10-7-11-20-14(3)19(24)21-12-16-8-5-6-9-17(16)15(4)22/h5-10,13,20H,3,11-12H2,1-2,4H3,(H,21,24)/b10-7+
InChIKeySMNCDNJPPHGAIE-JXMROGBWSA-N
MW344.41 g/mol
LogP2.12
Rot. Bonds9

About propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate

propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate (PubChem CID 171822016) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
PubChem CID171822016
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namepropan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
SMILESC=C(NC/C=C/C(=O)OC(C)C)C(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C19H24N2O4/c1-13(2)25-18(23)10-7-11-20-14(3)19(24)21-12-16-8-5-6-9-17(16)15(4)22/h5-10,13,20H,3,11-12H2,1-2,4H3,(H,21,24)/b10-7+
InChIKeySMNCDNJPPHGAIE-JXMROGBWSA-N
XLogP2.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
CID 171821442
N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide
CID 171821461
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
CID 154876872
N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
CID 171821594
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 615760
N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
1-[2-(2,3,3-trimethylbutyl)phenyl]ethanone
CID 164668619

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate (CID 171822016) is propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate is C=C(NC/C=C/C(=O)OC(C)C)C(=O)NCc1ccccc1C(C)=O.
What is the InChIKey of propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate?
The InChIKey is SMNCDNJPPHGAIE-JXMROGBWSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(2)25-18(23)10-7-11-20-14(3)19(24)21-12-16-8-5-6-9-17(16)15(4)22/h5-10,13,20H,3,11-12H2,1-2,4H3,(H,21,24)/b10-7+.
What are the key properties of propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate?
propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate has a molecular weight of 344.41 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate is sourced from PubChem (CID 171822016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).