(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid

C15H22N4O3 — CID 66966503

IUPAC(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESNc1ncc(/C=C/C(=O)O)cc1CNCCN1CCOCC1
InChIInChI=1S/C15H22N4O3/c16-15-13(9-12(10-18-15)1-2-14(20)21)11-17-3-4-19-5-7-22-8-6-19/h1-2,9-10,17H,3-8,11H2,(H2,16,18)(H,20,21)/b2-1+
InChIKeyUWTNIGNUHCATLR-OWOJBTEDSA-N
MW306.37 g/mol
LogP0.18
Rot. Bonds7

About (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 66966503) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID66966503
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESNc1ncc(/C=C/C(=O)O)cc1CNCCN1CCOCC1
InChIInChI=1S/C15H22N4O3/c16-15-13(9-12(10-18-15)1-2-14(20)21)11-17-3-4-19-5-7-22-8-6-19/h1-2,9-10,17H,3-8,11H2,(H2,16,18)(H,20,21)/b2-1+
InChIKeyUWTNIGNUHCATLR-OWOJBTEDSA-N
XLogP0.18
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 59456971
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66967159
tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
CID 66967055
tert-butyl 3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
CID 66967056
3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967513
(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967509
3-[6-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 123951994
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylethanamine
CID 79578789
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-chloro-4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 102663922
2-[4-chloro-2-[(2-morpholin-4-ylethylamino)methyl]phenoxy]acetamide
CID 6471305
3-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]prop-2-enoic acid
CID 173100165

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid (CID 66966503) is (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid is Nc1ncc(/C=C/C(=O)O)cc1CNCCN1CCOCC1.
What is the InChIKey of (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UWTNIGNUHCATLR-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H22N4O3/c16-15-13(9-12(10-18-15)1-2-14(20)21)11-17-3-4-19-5-7-22-8-6-19/h1-2,9-10,17H,3-8,11H2,(H2,16,18)(H,20,21)/b2-1+.
What are the key properties of (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 306.37 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 66966503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).