(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid

C16H18N2O3 — CID 114411863

IUPAC(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1=CCN(C(=O)Nc2cccc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C16H18N2O3/c1-12-7-9-18(10-8-12)16(21)17-14-4-2-3-13(11-14)5-6-15(19)20/h2-7,11H,8-10H2,1H3,(H,17,21)(H,19,20)/b6-5+
InChIKeySDJKHYAPNJJYHX-AATRIKPKSA-N
MW286.33 g/mol
LogP2.97
Rot. Bonds3

About (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114411863) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID114411863
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1=CCN(C(=O)Nc2cccc(/C=C/C(=O)O)c2)CC1
InChIInChI=1S/C16H18N2O3/c1-12-7-9-18(10-8-12)16(21)17-14-4-2-3-13(11-14)5-6-15(19)20/h2-7,11H,8-10H2,1H3,(H,17,21)(H,19,20)/b6-5+
InChIKeySDJKHYAPNJJYHX-AATRIKPKSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 115340753
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
N-(4-acetylphenyl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115766537
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858123
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid (CID 114411863) is (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid is CC1=CCN(C(=O)Nc2cccc(/C=C/C(=O)O)c2)CC1.
What is the InChIKey of (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is SDJKHYAPNJJYHX-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-7-9-18(10-8-12)16(21)17-14-4-2-3-13(11-14)5-6-15(19)20/h2-7,11H,8-10H2,1H3,(H,17,21)(H,19,20)/b6-5+.
What are the key properties of (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114411863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).