4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine

C21H28N2O4 — CID 11552485

IUPAC4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine
SMILESCN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C14H22N2O.C7H6O3/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4;8-6-3-1-5(2-4-6)7(9)10/h5,7-12,15H,6H2,1-4H3;1-4,8H,(H,9,10)/b7-5+;/t12-;/m0./s1
InChIKeyIRKXQKVFYQCFHO-IDAJZJLDSA-N
MW372.47 g/mol
LogP3.97
Rot. Bonds7

About 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine

4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine (PubChem CID 11552485) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine.

Molecular Properties

Compound Name4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine
PubChem CID11552485
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine
SMILESCN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C14H22N2O.C7H6O3/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4;8-6-3-1-5(2-4-6)7(9)10/h5,7-12,15H,6H2,1-4H3;1-4,8H,(H,9,10)/b7-5+;/t12-;/m0./s1
InChIKeyIRKXQKVFYQCFHO-IDAJZJLDSA-N
XLogP3.97
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine with MolForge

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Related Compounds

4-Methoxy-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 3162138
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222
hnpsPLA2-IIa Inhibitor, 2i
CID 57339612
3-Pyridinyl 4-methoxybenzoate
CID 1120962
(E)-methyl 2-(4-(benzyloxy)benzamido)-3-(pyridin-3-yl)acrylate
CID 2132776
Ethyl 4-[(6-methyl-3-pyridinyl)oxymethyl]benzoate
CID 44522609
5-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-6-yl)oxy]-2-pyridinecarboxylic acid
CID 122178897
4-[(Phenylcarbamoyl)amino]pyridin-3-yl 4-ethoxybenzoate
CID 166429594
Pyridin-3-yl 4-ethoxybenzoate
CID 168284632
(2R,4aR,5S,8aR)-5-[(E)-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 168289764
(S)-2-{[5-(Pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-hexanoic acid
CID 10669708

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine?
The IUPAC name of 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine (CID 11552485) is 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine.
What is the SMILES notation for 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine?
The canonical SMILES for 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine is CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine?
The InChIKey is IRKXQKVFYQCFHO-IDAJZJLDSA-N. The full InChI is InChI=1S/C14H22N2O.C7H6O3/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4;8-6-3-1-5(2-4-6)7(9)10/h5,7-12,15H,6H2,1-4H3;1-4,8H,(H,9,10)/b7-5+;/t12-;/m0./s1.
What are the key properties of 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine?
4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine has a molecular weight of 372.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzoic acid;(E,2S)-N-methyl-5-(5-propan-2-yloxy-3-pyridinyl)pent-4-en-2-amine is sourced from PubChem (CID 11552485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).