N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide

C22H28ClN3O2 — CID 143143486

IUPACN-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide
SMILESC/C=C(/C)N(CC)c1ccc(C(O)CN(Cc2ccccc2)C(=O)CCl)cn1
InChIInChI=1S/C22H28ClN3O2/c1-4-17(3)26(5-2)21-12-11-19(14-24-21)20(27)16-25(22(28)13-23)15-18-9-7-6-8-10-18/h4,6-12,14,20,27H,5,13,15-16H2,1-3H3/b17-4-
InChIKeyMGIDAFFWJHODSZ-INGKJJEOSA-N
MW401.94 g/mol
LogP4.13
Rot. Bonds9

About N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide

N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide (PubChem CID 143143486) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide
PubChem CID143143486
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide
SMILESC/C=C(/C)N(CC)c1ccc(C(O)CN(Cc2ccccc2)C(=O)CCl)cn1
InChIInChI=1S/C22H28ClN3O2/c1-4-17(3)26(5-2)21-12-11-19(14-24-21)20(27)16-25(22(28)13-23)15-18-9-7-6-8-10-18/h4,6-12,14,20,27H,5,13,15-16H2,1-3H3/b17-4-
InChIKeyMGIDAFFWJHODSZ-INGKJJEOSA-N
XLogP4.13
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide
CID 67123181
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CID 66975431
N-benzyl-N-ethylcarbamoyl chloride
CID 10679448
N-benzyl-3-(3,5-dichlorophenyl)-N-[2-(1-ethylpyrazol-4-yl)-2-hydroxyethyl]propanamide
CID 166223451
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
N-(5-amino-2-pyridinyl)-N-ethyl-2-phenylacetamide
CID 115268143
N-benzyl-2-chloro-N-[(E)-2-methyl-4-methyliminobut-2-enyl]acetamide
CID 145121244
N-benzyl-N-[2-(4-ethylphenyl)-2-hydroxyethyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 154862845
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide
CID 54136714
N-benzyl-5-chloro-N-ethylpentanamide
CID 28727812
N-benzyl-N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 166198785

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide?
The IUPAC name of N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide (CID 143143486) is N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide.
What is the SMILES notation for N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide?
The canonical SMILES for N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide is C/C=C(/C)N(CC)c1ccc(C(O)CN(Cc2ccccc2)C(=O)CCl)cn1.
What is the InChIKey of N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide?
The InChIKey is MGIDAFFWJHODSZ-INGKJJEOSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-4-17(3)26(5-2)21-12-11-19(14-24-21)20(27)16-25(22(28)13-23)15-18-9-7-6-8-10-18/h4,6-12,14,20,27H,5,13,15-16H2,1-3H3/b17-4-.
What are the key properties of N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide?
N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide has a molecular weight of 401.94 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[6-[[(Z)-but-2-en-2-yl]-ethylamino]-3-pyridinyl]-2-hydroxyethyl]-2-chloroacetamide is sourced from PubChem (CID 143143486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).