(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid

C13H18N2O3 — CID 114057008

IUPAC(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCOCCCN(C)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C13H18N2O3/c1-15(9-4-10-18-2)13-11(5-3-8-14-13)6-7-12(16)17/h3,5-8H,4,9-10H2,1-2H3,(H,16,17)/b7-6+
InChIKeyLIWHQMKYHLIHQN-VOTSOKGWSA-N
MW250.30 g/mol
LogP1.65
Rot. Bonds7

About (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 114057008) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID114057008
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCOCCCN(C)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C13H18N2O3/c1-15(9-4-10-18-2)13-11(5-3-8-14-13)6-7-12(16)17/h3,5-8H,4,9-10H2,1-2H3,(H,16,17)/b7-6+
InChIKeyLIWHQMKYHLIHQN-VOTSOKGWSA-N
XLogP1.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76981943
(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 114056964
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
N-(3-methoxypropyl)-N-methyl-3-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 63007756
3-[[3-methoxypropyl(methyl)amino]methyl]pyridine-2-carboxylic acid
CID 55179540
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 82960967
3-bromo-N-(2-methoxyethyl)-N-methylpyridin-2-amine
CID 61428057
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
(E)-3-[2-(propylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525731
(E)-3-[2-[bis(2-hydroxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525770

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 114057008) is (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid is COCCCN(C)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is LIWHQMKYHLIHQN-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(9-4-10-18-2)13-11(5-3-8-14-13)6-7-12(16)17/h3,5-8H,4,9-10H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-methoxypropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114057008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).