(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid

C14H17N3O3 — CID 115340753

IUPAC(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)N2CCNCC2)c1
InChIInChI=1S/C14H17N3O3/c18-13(19)5-4-11-2-1-3-12(10-11)16-14(20)17-8-6-15-7-9-17/h1-5,10,15H,6-9H2,(H,16,20)(H,18,19)/b5-4+
InChIKeyIFBJCEYHNWISMB-SNAWJCMRSA-N
MW275.31 g/mol
LogP1.22
Rot. Bonds3

About (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 115340753) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID115340753
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)N2CCNCC2)c1
InChIInChI=1S/C14H17N3O3/c18-13(19)5-4-11-2-1-3-12(10-11)16-14(20)17-8-6-15-7-9-17/h1-5,10,15H,6-9H2,(H,16,20)(H,18,19)/b5-4+
InChIKeyIFBJCEYHNWISMB-SNAWJCMRSA-N
XLogP1.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(morpholine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 115277723
(E)-3-[3-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115340576
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115277726
(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114411863
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
3-[3-(piperazine-1-carbonylamino)phenyl]propanoic acid
CID 115340755
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115339792
N-[3-[(E)-3-hydroxyprop-1-enyl]phenyl]morpholine-4-carboxamide
CID 67712660

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid (CID 115340753) is (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)N2CCNCC2)c1.
What is the InChIKey of (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is IFBJCEYHNWISMB-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(19)5-4-11-2-1-3-12(10-11)16-14(20)17-8-6-15-7-9-17/h1-5,10,15H,6-9H2,(H,16,20)(H,18,19)/b5-4+.
What are the key properties of (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115340753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).