(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide

C21H22N4O3 — CID 87636638

IUPAC(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(N[C@@H]2CCN(Cc3cc4ccccc4o3)C2)nc1)NO
InChIInChI=1S/C21H22N4O3/c26-21(24-27)8-6-15-5-7-20(22-12-15)23-17-9-10-25(13-17)14-18-11-16-3-1-2-4-19(16)28-18/h1-8,11-12,17,27H,9-10,13-14H2,(H,22,23)(H,24,26)/b8-6+/t17-/m1/s1
InChIKeyBYNMZKRZNFBALL-DBWMJRBXSA-N
MW378.43 g/mol
LogP3.03
Rot. Bonds6

About (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide

(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 87636638) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID87636638
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(N[C@@H]2CCN(Cc3cc4ccccc4o3)C2)nc1)NO
InChIInChI=1S/C21H22N4O3/c26-21(24-27)8-6-15-5-7-20(22-12-15)23-17-9-10-25(13-17)14-18-11-16-3-1-2-4-19(16)28-18/h1-8,11-12,17,27H,9-10,13-14H2,(H,22,23)(H,24,26)/b8-6+/t17-/m1/s1
InChIKeyBYNMZKRZNFBALL-DBWMJRBXSA-N
XLogP3.03
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
CID 87636640
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
N-hydroxy-3-[6-[[(3R)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173125151
(E)-3-[6-[[(3R)-1-(1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636215
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
(E)-3-[6-[[(3R)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87638549
(E)-3-[6-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87789937
3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124915

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide (CID 87636638) is (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(N[C@@H]2CCN(Cc3cc4ccccc4o3)C2)nc1)NO.
What is the InChIKey of (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is BYNMZKRZNFBALL-DBWMJRBXSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-21(24-27)8-6-15-5-7-20(22-12-15)23-17-9-10-25(13-17)14-18-11-16-3-1-2-4-19(16)28-18/h1-8,11-12,17,27H,9-10,13-14H2,(H,22,23)(H,24,26)/b8-6+/t17-/m1/s1.
What are the key properties of (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 87636638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).