(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

C21H28N4O5 — CID 23381077

IUPAC(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCN1CCN(CCOc2ccc(C#CCCN(O)C(N)=O)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C21H28N4O5/c1-23-10-12-24(13-11-23)14-15-30-19-7-5-17(16-18(19)6-8-20(26)27)4-2-3-9-25(29)21(22)28/h5-8,16,29H,3,9-15H2,1H3,(H2,22,28)(H,26,27)/b8-6+
InChIKeyJBKAPYDNLWTYDO-SOFGYWHQSA-N
MW416.48 g/mol
LogP0.92
Rot. Bonds8

About (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 23381077) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID23381077
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCN1CCN(CCOc2ccc(C#CCCN(O)C(N)=O)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C21H28N4O5/c1-23-10-12-24(13-11-23)14-15-30-19-7-5-17(16-18(19)6-8-20(26)27)4-2-3-9-25(29)21(22)28/h5-8,16,29H,3,9-15H2,1H3,(H2,22,28)(H,26,27)/b8-6+
InChIKeyJBKAPYDNLWTYDO-SOFGYWHQSA-N
XLogP0.92
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
CID 59910429
2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid
CID 23381071
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
CID 159310484
N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
CID 159325351
1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
CID 158606131
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
pentakis(1-benzyl-4-chlorobenzene);ethyl N-hydroxy-N-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]but-3-ynyl]carbamate;bis(1-hydroxy-1-[4-[4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]butyl]urea);bis(1-hydroxy-1-[4-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]butyl]urea);tetrahydrochloride
CID 161405409
3-[4-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 114675731
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 23381077) is (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is CN1CCN(CCOc2ccc(C#CCCN(O)C(N)=O)cc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JBKAPYDNLWTYDO-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-23-10-12-24(13-11-23)14-15-30-19-7-5-17(16-18(19)6-8-20(26)27)4-2-3-9-25(29)21(22)28/h5-8,16,29H,3,9-15H2,1H3,(H2,22,28)(H,26,27)/b8-6+.
What are the key properties of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 416.48 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23381077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).