(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C14H18N4O3 — CID 107526002

IUPAC(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN1CCN(NC(=O)c2ncccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C14H18N4O3/c1-17-7-9-18(10-8-17)16-14(21)13-11(3-2-6-15-13)4-5-12(19)20/h2-6H,7-10H2,1H3,(H,16,21)(H,19,20)/b5-4+
InChIKeyHUOPOSWBTCLCIC-SNAWJCMRSA-N
MW290.32 g/mol
LogP0.07
Rot. Bonds4

About (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107526002) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107526002
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN1CCN(NC(=O)c2ncccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C14H18N4O3/c1-17-7-9-18(10-8-17)16-14(21)13-11(3-2-6-15-13)4-5-12(19)20/h2-6H,7-10H2,1H3,(H,16,21)(H,19,20)/b5-4+
InChIKeyHUOPOSWBTCLCIC-SNAWJCMRSA-N
XLogP0.07
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.07
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

(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(E)-3-[2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106259135
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-[(2-methyloxolan-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525993
(E)-3-[2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525657
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-[(1-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525906
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114087574
3-[(4-methylpiperazin-1-yl)carbamoylamino]pyridine-2-carboxylic acid
CID 104743816

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107526002) is (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CN1CCN(NC(=O)c2ncccc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HUOPOSWBTCLCIC-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-17-7-9-18(10-8-17)16-14(21)13-11(3-2-6-15-13)4-5-12(19)20/h2-6H,7-10H2,1H3,(H,16,21)(H,19,20)/b5-4+.
What are the key properties of (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107526002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).