3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

C18H30Cl2N4O2 — CID 173124813

IUPAC3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCCC(CC)CN1CC[C@@H](Nc2ccc(C=CC(=O)NO)cn2)C1.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-3-14(4-2)12-22-10-9-16(13-22)20-17-7-5-15(11-19-17)6-8-18(23)21-24;;/h5-8,11,14,16,24H,3-4,9-10,12-13H2,1-2H3,(H,19,20)(H,21,23);2*1H/t16-;;/m1../s1
InChIKeyCTAZUUFUSRLVQC-GGMCWBHBSA-N
MW405.37 g/mol
LogP3.37
Rot. Bonds8

About 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride

3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 173124813) has the molecular formula C18H30Cl2N4O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID173124813
Molecular FormulaC18H30Cl2N4O2
Molecular Weight405.37 g/mol
Exact Mass404.17
IUPAC Name3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCCC(CC)CN1CC[C@@H](Nc2ccc(C=CC(=O)NO)cn2)C1.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-3-14(4-2)12-22-10-9-16(13-22)20-17-7-5-15(11-19-17)6-8-18(23)21-24;;/h5-8,11,14,16,24H,3-4,9-10,12-13H2,1-2H3,(H,19,20)(H,21,23);2*1H/t16-;;/m1../s1
InChIKeyCTAZUUFUSRLVQC-GGMCWBHBSA-N
XLogP3.37
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87789937
(E)-3-[6-[[(3R)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87638549
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-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-3-[6-[[(3R)-1-cycloheptylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636226
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91180936
3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173124915
acetic acid;(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636807
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87636671

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 173124813) is 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is CCC(CC)CN1CC[C@@H](Nc2ccc(C=CC(=O)NO)cn2)C1.Cl.Cl.
What is the InChIKey of 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is CTAZUUFUSRLVQC-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H28N4O2.2ClH/c1-3-14(4-2)12-22-10-9-16(13-22)20-17-7-5-15(11-19-17)6-8-18(23)21-24;;/h5-8,11,14,16,24H,3-4,9-10,12-13H2,1-2H3,(H,19,20)(H,21,23);2*1H/t16-;;/m1../s1.
What are the key properties of 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride?
3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 405.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-(2-ethylbutyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 173124813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).